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

C57H66Cl2N14O16 — CID 157258693

IUPAC5-[[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
SMILESCOC(=O)C1COCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1COCCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCOCC12.O=C1Nc2cc(CO)cnc2N2CCOCC12
InChIInChI=1S/C21H24ClN5O2.C12H13N3O4.C11H13N3O3.C7H5ClN2O4.C6H11NO3/c22-16-1-3-17(4-2-16)26-7-5-25(6-8-26)13-15-11-18-20(23-12-15)27-9-10-29-14-19(27)21(28)24-18;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-9-6(8)5-4-10-3-2-7-5/h1-4,11-12,19H,5-10,13-14H2,(H,24,28);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;5,7H,2-4H2,1H3
InChIKeyAXEUHYXKFVVKMD-UHFFFAOYSA-N
MW1274.14 g/mol
LogP2.55
Rot. Bonds8

About 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

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 (PubChem CID 157258693) has the molecular formula C57H66Cl2N14O16 and a molecular weight of 1274.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID157258693
Molecular FormulaC57H66Cl2N14O16
Molecular Weight1274.14 g/mol
Exact Mass1272.42
IUPAC Name5-[[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
SMILESCOC(=O)C1COCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1COCCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCOCC12.O=C1Nc2cc(CO)cnc2N2CCOCC12
InChIInChI=1S/C21H24ClN5O2.C12H13N3O4.C11H13N3O3.C7H5ClN2O4.C6H11NO3/c22-16-1-3-17(4-2-16)26-7-5-25(6-8-26)13-15-11-18-20(23-12-15)27-9-10-29-14-19(27)21(28)24-18;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-9-6(8)5-4-10-3-2-7-5/h1-4,11-12,19H,5-10,13-14H2,(H,24,28);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;5,7H,2-4H2,1H3
InChIKeyAXEUHYXKFVVKMD-UHFFFAOYSA-N
XLogP2.55
TPSA346.28 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.14
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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 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 with MolForge

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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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1COCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1COCCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCOCC12.O=C1Nc2cc(CO)cnc2N2CCOCC12.
What is the InChIKey of 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?
The InChIKey is AXEUHYXKFVVKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2.C12H13N3O4.C11H13N3O3.C7H5ClN2O4.C6H11NO3/c22-16-1-3-17(4-2-16)26-7-5-25(6-8-26)13-15-11-18-20(23-12-15)27-9-10-29-14-19(27)21(28)24-18;1-18-12(17)7-4-8-10(13-5-7)15-2-3-19-6-9(15)11(16)14-8;15-5-7-3-8-10(12-4-7)14-1-2-17-6-9(14)11(16)13-8;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-9-6(8)5-4-10-3-2-7-5/h1-4,11-12,19H,5-10,13-14H2,(H,24,28);4-5,9H,2-3,6H2,1H3,(H,14,16);3-4,9,15H,1-2,5-6H2,(H,13,16);2-3H,1H3;5,7H,2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1274.14 g/mol, XLogP of 2.55, 8 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157258693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).