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

C40H50N4O3 — CID 167620020

IUPAC5-[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
SMILESCc1cc(-c2ccc([C@@H](CCN3CCC4OCCCC4C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O
InChIInChI=1S/C40H50N4O3/c1-25-18-31(23-41-39(25)46)27-9-7-26(8-10-27)28(13-15-44-16-14-38-29(24-44)6-5-17-47-38)21-37(45)36-22-35-34(43-36)20-30-19-32(40(2,3)4)11-12-33(30)42-35/h7-10,18,20,23,28-29,32,38H,5-6,11-17,19,21-22,24H2,1-4H3,(H,41,46)/t28-,29?,32-,38?/m0/s1
InChIKeyXKBUWIIFVOJVMR-OPQLQKEXSA-N
MW634.87 g/mol
LogP7.16
Rot. Bonds8

About 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

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 (PubChem CID 167620020) has the molecular formula C40H50N4O3 and a molecular weight of 634.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167620020
Molecular FormulaC40H50N4O3
Molecular Weight634.87 g/mol
Exact Mass634.39
IUPAC Name5-[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
SMILESCc1cc(-c2ccc([C@@H](CCN3CCC4OCCCC4C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O
InChIInChI=1S/C40H50N4O3/c1-25-18-31(23-41-39(25)46)27-9-7-26(8-10-27)28(13-15-44-16-14-38-29(24-44)6-5-17-47-38)21-37(45)36-22-35-34(43-36)20-30-19-32(40(2,3)4)11-12-33(30)42-35/h7-10,18,20,23,28-29,32,38H,5-6,11-17,19,21-22,24H2,1-4H3,(H,41,46)/t28-,29?,32-,38?/m0/s1
InChIKeyXKBUWIIFVOJVMR-OPQLQKEXSA-N
XLogP7.16
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one
CID 167699172
2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate
CID 167610165
(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
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
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
3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate
CID 167686720
(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320449
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320453
(6S)-6-tert-butyl-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155320737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc([C@@H](CCN3CCC4OCCCC4C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is XKBUWIIFVOJVMR-OPQLQKEXSA-N. The full InChI is InChI=1S/C40H50N4O3/c1-25-18-31(23-41-39(25)46)27-9-7-26(8-10-27)28(13-15-44-16-14-38-29(24-44)6-5-17-47-38)21-37(45)36-22-35-34(43-36)20-30-19-32(40(2,3)4)11-12-33(30)42-35/h7-10,18,20,23,28-29,32,38H,5-6,11-17,19,21-22,24H2,1-4H3,(H,41,46)/t28-,29?,32-,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.87 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167620020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).