CID 157314110

C182H213B2Br2F3N23O22S — CID 157314110

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[B]=NS.c1cn[nH]c1
InChIInChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H4;3H/t2*22-;19-;15-;16-;13-;;;;;/m000000...../s1
InChIKeySHCCWOJURRLWRR-ZPMRRESUSA-N
MW3345.34 g/mol
LogP39.45
Rot. Bonds27

About CID 157314110

CID 157314110 (PubChem CID 157314110) has the molecular formula C182H213B2Br2F3N23O22S and a molecular weight of 3345.34 g/mol.

Molecular Properties

Compound NameCID 157314110
PubChem CID157314110
Molecular FormulaC182H213B2Br2F3N23O22S
Molecular Weight3345.34 g/mol
Exact Mass3341.45
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[B]=NS.c1cn[nH]c1
InChIInChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H4;3H/t2*22-;19-;15-;16-;13-;;;;;/m000000...../s1
InChIKeySHCCWOJURRLWRR-ZPMRRESUSA-N
XLogP39.45
TPSA463.79 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003345.34
LogP ≤ 539.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 159650149
CID 159650149
3-tert-butyl-4-[1-[1-(cyclopropanecarbonyl)-2-methyl-5-phenoxy-3,4-dihydro-2H-quinolin-6-yl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118306132
1-[(2S)-5-(4-amino-2-fluorophenoxy)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluoro-4-nitrophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;tert-butyl 4-[4-[(2S)-1-acetyl-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;1,2-difluoro-4-nitrobenzene;1-[(2S)-5-(2-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;2,2,2-trifluoroacetic acid
CID 157415908
2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
CID 160845967
dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole
CID 158262870
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
2-bromothiophene-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)thiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-methoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromothiophene-3-carboxylate
CID 159247689
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 159371039
tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
CID 157225469
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 5-bromonaphthalene-2-carboxylate
CID 159175036

Frequently Asked Questions

What is the IUPAC name of CID 157314110?
The IUPAC name of CID 157314110 (CID 157314110) is not available.
What is the SMILES notation for CID 157314110?
The canonical SMILES for CID 157314110 is C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.C[C@H]1CCc2c(ccc(-n3cc(Br)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCN(C(=O)OC(C)(C)C)CC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cc(C4CCNCC4)cn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(-n3cccn3)c2Oc2ccccc2)N1C(=O)C1CC1.C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.[B]=NS.c1cn[nH]c1.
What is the InChIKey of CID 157314110?
The InChIKey is SHCCWOJURRLWRR-ZPMRRESUSA-N. The full InChI is InChI=1S/C33H40N4O4.C33H38N4O4.C28H32N4O2.C23H22BrN3O2.C23H23N3O2.C20H20BrNO2.C16H28BNO4.C3H4N2.C2HF3O2.CH4.BHNS/c2*1-22-10-13-27-28(37(22)31(38)24-11-12-24)14-15-29(30(27)40-26-8-6-5-7-9-26)36-21-25(20-34-36)23-16-18-35(19-17-23)32(39)41-33(2,3)4;1-19-7-10-24-25(32(19)28(33)21-8-9-21)11-12-26(27(24)34-23-5-3-2-4-6-23)31-18-22(17-30-31)20-13-15-29-16-14-20;1-15-7-10-19-20(27(15)23(28)16-8-9-16)11-12-21(26-14-17(24)13-25-26)22(19)29-18-5-3-2-4-6-18;1-16-8-11-19-20(26(16)23(27)17-9-10-17)12-13-21(25-15-5-14-24-25)22(19)28-18-6-3-2-4-7-18;1-13-7-10-16-18(22(13)20(23)14-8-9-14)12-11-17(21)19(16)24-15-5-3-2-4-6-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-5-3-1;3-2(4,5)1(6)7;;1-2-3/h5-9,14-15,20-24H,10-13,16-19H2,1-4H3;5-9,14-16,20-22,24H,10-13,17-19H2,1-4H3;2-6,11-12,17-21,29H,7-10,13-16H2,1H3;2-6,11-16H,7-10H2,1H3;2-7,12-17H,8-11H2,1H3;2-6,11-14H,7-10H2,1H3;8H,9-11H2,1-7H3;1-3H,(H,4,5);(H,6,7);1H4;3H/t2*22-;19-;15-;16-;13-;;;;;/m000000...../s1.
What are the key properties of CID 157314110?
CID 157314110 has a molecular weight of 3345.34 g/mol, XLogP of 39.45, 27 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157314110 is sourced from PubChem (CID 157314110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).