tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C122H164Cl4N30O22 — CID 157270743

IUPACtert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12
InChIInChI=1S/C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.3CH4/c1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;/h4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;3*1H4
InChIKeyAYMSIFDBFTZYDA-UHFFFAOYSA-N
MW2544.65 g/mol
LogP13.17
Rot. Bonds14

About tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 157270743) has the molecular formula C122H164Cl4N30O22 and a molecular weight of 2544.65 g/mol. Its IUPAC name is tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID157270743
Molecular FormulaC122H164Cl4N30O22
Molecular Weight2544.65 g/mol
Exact Mass2541.14
IUPAC Nametert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12
InChIInChI=1S/C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.3CH4/c1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;/h4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;3*1H4
InChIKeyAYMSIFDBFTZYDA-UHFFFAOYSA-N
XLogP13.17
TPSA557.21 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds14
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002544.65
LogP ≤ 513.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate
CID 157100491
5-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate
CID 157258693
CID 157310825
CID 157310825
CID 157501245
CID 157501245
2-(aziridin-1-yl)-5-nitropyridine-3-carboxamide;2-chloro-3-methyl-5-nitropyridine;2-chloro-5-nitropyridine-3-carboxamide;2-chloro-5-nitropyridine-3-carboxylic acid;3-methyl-5-nitro-1H-pyridin-2-one;3-methylpyridin-2-amine
CID 157503149
CID 157562275
CID 157562275
7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;7-(hydroxymethyl)-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl butanoate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2-methoxy-2-oxoethyl)-methylamino]-5-nitropyridine-3-carboxylate;methyl 4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate
CID 157680449
CID 157716217
CID 157716217
CID 157817584
CID 157817584
CID 157828339
CID 157828339
7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;methyl butanoate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2-methoxy-2-oxoethyl)-methylamino]-5-nitropyridine-3-carboxylate;methyl 4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylate;4-methyl-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-7-carboxylic acid
CID 158078646
5-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-(hydroxymethyl)-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl morpholine-3-carboxylate;methyl 9-oxo-12-oxa-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate
CID 158084164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 157270743) is tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is C.C.C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12.
What is the InChIKey of tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is AYMSIFDBFTZYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.3CH4/c1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;/h4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;3*1H4.
What are the key properties of tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 2544.65 g/mol, XLogP of 13.17, 14 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;tert-butyl 5-(hydroxymethyl)-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate;12-O-tert-butyl 5-O-methyl 9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5,12-dicarboxylate;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-12-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methane;methyl 6-chloro-5-nitropyridine-3-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 157270743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).