5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid

C40H48N6O4 — CID 167572466

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN1CCC(n2cnnc2)CC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C39H46N6O2.CH2O2/c1-39(2,3)33-9-10-35-31(20-33)18-30-19-32(21-36(30)43-35)37(46)22-28(12-15-44-16-13-34(14-17-44)45-24-41-42-25-45)26-4-6-27(7-5-26)29-8-11-38(47)40-23-29;2-1-3/h4-8,11,18-19,23-25,28,33-34H,9-10,12-17,20-22H2,1-3H3,(H,40,47);1H,(H,2,3)/t28-,33-;/m0./s1
InChIKeyGBUZYMYSEYEXBW-PLRJLNFSSA-N
MW676.86 g/mol
LogP6.29
Rot. Bonds9

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid

5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (PubChem CID 167572466) has the molecular formula C40H48N6O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
PubChem CID167572466
Molecular FormulaC40H48N6O4
Molecular Weight676.86 g/mol
Exact Mass676.37
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN1CCC(n2cnnc2)CC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C39H46N6O2.CH2O2/c1-39(2,3)33-9-10-35-31(20-33)18-30-19-32(21-36(30)43-35)37(46)22-28(12-15-44-16-13-34(14-17-44)45-24-41-42-25-45)26-4-6-27(7-5-26)29-8-11-38(47)40-23-29;2-1-3/h4-8,11,18-19,23-25,28,33-34H,9-10,12-17,20-22H2,1-3H3,(H,40,47);1H,(H,2,3)/t28-,33-;/m0./s1
InChIKeyGBUZYMYSEYEXBW-PLRJLNFSSA-N
XLogP6.29
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid with MolForge

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Related Compounds

5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
CID 167667433
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one
CID 167546774
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(3-hydroxypyrrolidin-1-ium-1-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167606688
acetaldehyde;5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-(2-oxa-5-azoniabicyclo[2.2.1]heptan-5-yl)-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one
CID 167606388
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one
CID 167694118
5-[4-[(3S)-5-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-1-oxopentan-3-yl]phenyl]-3-methyl-1H-pyridin-2-one
CID 167620020
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one
CID 167559152
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-methoxypiperidin-1-yl)-3-[3-[2-(1-methylazetidin-3-yl)acetyl]phenyl]pentan-1-one
CID 167637808
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one
CID 167699172
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one
CID 167538217
sodium 1-[3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]-3-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]propyl]piperidine-4-carboxylate
CID 155320395
(6S)-6-tert-butyl-N-[1-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-3-piperidin-1-ylpropyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155321047

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (CID 167572466) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The canonical SMILES for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCN1CCC(n2cnnc2)CC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO.
What is the InChIKey of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The InChIKey is GBUZYMYSEYEXBW-PLRJLNFSSA-N. The full InChI is InChI=1S/C39H46N6O2.CH2O2/c1-39(2,3)33-9-10-35-31(20-33)18-30-19-32(21-36(30)43-35)37(46)22-28(12-15-44-16-13-34(14-17-44)45-24-41-42-25-45)26-4-6-27(7-5-26)29-8-11-38(47)40-23-29;2-1-3/h4-8,11,18-19,23-25,28,33-34H,9-10,12-17,20-22H2,1-3H3,(H,40,47);1H,(H,2,3)/t28-,33-;/m0./s1.
What are the key properties of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid has a molecular weight of 676.86 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-1-oxo-5-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 167572466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).