(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

C38H52N4O3 — CID 167637808

IUPAC(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
SMILESCOC1CCN(CC[C@@H](CC(=O)C2=Nc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2cccc(C(=O)CC3CN(C)C3)c2)CC1
InChIInChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(19-30)20-33-34(39-32)22-35(40-33)37(44)21-27(11-14-42-15-12-31(45-5)13-16-42)26-7-6-8-28(18-26)36(43)17-25-23-41(4)24-25/h6-8,18,20,25,27,30-31H,9-17,19,21-24H2,1-5H3/t27-,30-/m0/s1
InChIKeyOSNKULVLCFHNIL-FIBWVYCGSA-N
MW612.86 g/mol
LogP6.24
Rot. Bonds11

About (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

(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 (PubChem CID 167637808) has the molecular formula C38H52N4O3 and a molecular weight of 612.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167637808
Molecular FormulaC38H52N4O3
Molecular Weight612.86 g/mol
Exact Mass612.40
IUPAC Name(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
SMILESCOC1CCN(CC[C@@H](CC(=O)C2=Nc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2cccc(C(=O)CC3CN(C)C3)c2)CC1
InChIInChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(19-30)20-33-34(39-32)22-35(40-33)37(44)21-27(11-14-42-15-12-31(45-5)13-16-42)26-7-6-8-28(18-26)36(43)17-25-23-41(4)24-25/h6-8,18,20,25,27,30-31H,9-17,19,21-24H2,1-5H3/t27-,30-/m0/s1
InChIKeyOSNKULVLCFHNIL-FIBWVYCGSA-N
XLogP6.24
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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-[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
(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
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
(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
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
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]-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
7-tert-butyl-5,6,7,8-tetrahydroacridine-2-carboxylic acid
CID 155320047
2-(4-methoxycyclohexyl)-1-(1-methyl-3,4-dihydro-2H-benzo[b][1,8]naphthyridin-7-yl)ethanone
CID 142133155
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1CCN(CC[C@@H](CC(=O)C2=Nc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2cccc(C(=O)CC3CN(C)C3)c2)CC1.
What is the InChIKey of (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?
The InChIKey is OSNKULVLCFHNIL-FIBWVYCGSA-N. The full InChI is InChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(19-30)20-33-34(39-32)22-35(40-33)37(44)21-27(11-14-42-15-12-31(45-5)13-16-42)26-7-6-8-28(18-26)36(43)17-25-23-41(4)24-25/h6-8,18,20,25,27,30-31H,9-17,19,21-24H2,1-5H3/t27-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.86 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167637808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).