(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

C38H52N4O3 — CID 167699172

IUPAC(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
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1cccc(C(=O)CC2CCCNC2)c1)C3
InChIInChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(20-30)21-33-34(40-32)23-35(41-33)37(45)22-27(11-15-42-16-12-31(43)13-17-42)26-7-4-8-28(19-26)36(44)18-25-6-5-14-39-24-25/h4,7-8,19,21,25,27,30-31,39,43H,5-6,9-18,20,22-24H2,1-3H3/t25?,27-,30-/m0/s1
InChIKeyYCVCBQLEHLHWBZ-KVIWRLORSA-N
MW612.86 g/mol
LogP6.02
Rot. Bonds10

About (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

(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 (PubChem CID 167699172) 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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one
PubChem CID167699172
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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1cccc(C(=O)CC2CCCNC2)c1)C3
InChIInChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(20-30)21-33-34(40-32)23-35(41-33)37(45)22-27(11-15-42-16-12-31(43)13-17-42)26-7-4-8-28(19-26)36(44)18-25-6-5-14-39-24-25/h4,7-8,19,21,25,27,30-31,39,43H,5-6,9-18,20,22-24H2,1-3H3/t25?,27-,30-/m0/s1
InChIKeyYCVCBQLEHLHWBZ-KVIWRLORSA-N
XLogP6.02
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 56.02
H-Bond Donors ≤ 52
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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-[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-[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]-3-[6-(4-hydroxy-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-5-(4-hydroxypiperidin-1-yl)pentan-1-one
CID 167538217
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)-7-tert-butyl-N-[3-(4-hydroxypiperidin-1-yl)-1-[3-(piperidin-3-ylcarbamoyl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320577
(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
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
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320832
(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
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

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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one (CID 167699172) is (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.
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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)N=C(C(=O)C[C@H](CCN1CCC(O)CC1)c1cccc(C(=O)CC2CCCNC2)c1)C3.
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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one?
The InChIKey is YCVCBQLEHLHWBZ-KVIWRLORSA-N. The full InChI is InChI=1S/C38H52N4O3/c1-38(2,3)30-9-10-32-29(20-30)21-33-34(40-32)23-35(41-33)37(45)22-27(11-15-42-16-12-31(43)13-17-42)26-7-4-8-28(19-26)36(44)18-25-6-5-14-39-24-25/h4,7-8,19,21,25,27,30-31,39,43H,5-6,9-18,20,22-24H2,1-3H3/t25?,27-,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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one has a molecular weight of 612.86 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 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-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one is sourced from PubChem (CID 167699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).