1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid

C90H106N8O7 — CID 160832362

IUPAC1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid
SMILESN[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1.O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C45H52N4O3.C35H47N3O2.C10H7NO2/c50-43(42(30-36-18-8-3-9-19-36)48-44(51)38-26-27-41-37(31-38)22-12-28-46-41)33-49-29-13-23-39(32-49)45(52)47-40(24-10-20-34-14-4-1-5-15-34)25-11-21-35-16-6-2-7-17-35;36-33(25-30-17-8-3-9-18-30)34(39)27-38-24-12-21-31(26-38)35(40)37-32(22-10-19-28-13-4-1-5-14-28)23-11-20-29-15-6-2-7-16-29;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-9,12,14-19,22,26-28,31,39-40,42-43,50H,10-11,13,20-21,23-25,29-30,32-33H2,(H,47,52)(H,48,51);1-9,13-18,31-34,39H,10-12,19-27,36H2,(H,37,40);1-6H,(H,12,13)/t39?,42-,43+;31?,33-,34+;/m11./s1
InChIKeySGYQXTQJRYFDAA-VESDDSDOSA-N
MW1411.89 g/mol
LogP14.27
Rot. Bonds33

About 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid

1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid (PubChem CID 160832362) has the molecular formula C90H106N8O7 and a molecular weight of 1411.89 g/mol. Its IUPAC name is 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid
PubChem CID160832362
Molecular FormulaC90H106N8O7
Molecular Weight1411.89 g/mol
Exact Mass1410.82
IUPAC Name1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid
SMILESN[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1.O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C45H52N4O3.C35H47N3O2.C10H7NO2/c50-43(42(30-36-18-8-3-9-19-36)48-44(51)38-26-27-41-37(31-38)22-12-28-46-41)33-49-29-13-23-39(32-49)45(52)47-40(24-10-20-34-14-4-1-5-15-34)25-11-21-35-16-6-2-7-17-35;36-33(25-30-17-8-3-9-18-30)34(39)27-38-24-12-21-31(26-38)35(40)37-32(22-10-19-28-13-4-1-5-14-28)23-11-20-29-15-6-2-7-16-29;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-9,12,14-19,22,26-28,31,39-40,42-43,50H,10-11,13,20-21,23-25,29-30,32-33H2,(H,47,52)(H,48,51);1-9,13-18,31-34,39H,10-12,19-27,36H2,(H,37,40);1-6H,(H,12,13)/t39?,42-,43+;31?,33-,34+;/m11./s1
InChIKeySGYQXTQJRYFDAA-VESDDSDOSA-N
XLogP14.27
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.89
LogP ≤ 514.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid with MolForge

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Related Compounds

N'-[4-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-8-yl]-N-[[4-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-8-yl]methyl]decanediamide
CID 44305676
3-[[1-[3-[(3-Hydroxy-1,2,3,4-tetrahydropyridin-6-yl)amino]benzoyl]piperidine-4-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
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4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 122178103
4-{(2R,4S)-1-(3,5-Dimethyl-benzoyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-2-ylmethyl}-benzoic acid
CID 44333527
4'-(4-(4-Propionylpiperazin-1-yl)-3(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylic acid
CID 49783031
4-{4-[2-({3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Ethyl]Piperidin-1-yl}Benzoic Acid
CID 66914014
(7S)-4,7-difluoro-N-[(3R)-3-hydroxy-3-(6-pyridazin-4-yl-3-pyridinyl)propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
CID 155319977
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate;N-[(4-ethylphenyl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid
CID 157988525
N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 158027855
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
CID 158133946

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid?
The IUPAC name of 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid (CID 160832362) is 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid?
The canonical SMILES for 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid is N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1.O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)C1)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid?
The InChIKey is SGYQXTQJRYFDAA-VESDDSDOSA-N. The full InChI is InChI=1S/C45H52N4O3.C35H47N3O2.C10H7NO2/c50-43(42(30-36-18-8-3-9-19-36)48-44(51)38-26-27-41-37(31-38)22-12-28-46-41)33-49-29-13-23-39(32-49)45(52)47-40(24-10-20-34-14-4-1-5-15-34)25-11-21-35-16-6-2-7-17-35;36-33(25-30-17-8-3-9-18-30)34(39)27-38-24-12-21-31(26-38)35(40)37-32(22-10-19-28-13-4-1-5-14-28)23-11-20-29-15-6-2-7-16-29;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-9,12,14-19,22,26-28,31,39-40,42-43,50H,10-11,13,20-21,23-25,29-30,32-33H2,(H,47,52)(H,48,51);1-9,13-18,31-34,39H,10-12,19-27,36H2,(H,37,40);1-6H,(H,12,13)/t39?,42-,43+;31?,33-,34+;/m11./s1.
What are the key properties of 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid?
1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid has a molecular weight of 1411.89 g/mol, XLogP of 14.27, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,7-diphenylheptan-4-yl)piperidine-3-carboxamide;N-[(2R,3S)-4-[3-(1,7-diphenylheptan-4-ylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]quinoline-6-carboxamide;quinoline-6-carboxylic acid is sourced from PubChem (CID 160832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).