(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide

C22H25N7O — CID 40826525

IUPAC(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C22H25N7O/c1-14(9-16-10-23-18-7-3-2-6-17(16)18)28-22(30)15-5-4-8-29(11-15)21-19-20(25-12-24-19)26-13-27-21/h2-3,6-7,10,12-15,23H,4-5,8-9,11H2,1H3,(H,28,30)(H,24,25,26,27)/t14-,15-/m0/s1
InChIKeyRQITUIITBXXSDS-GJZGRUSLSA-N
MW403.49 g/mol
LogP2.80
Rot. Bonds5

About (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide

(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide (PubChem CID 40826525) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
PubChem CID40826525
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C22H25N7O/c1-14(9-16-10-23-18-7-3-2-6-17(16)18)28-22(30)15-5-4-8-29(11-15)21-19-20(25-12-24-19)26-13-27-21/h2-3,6-7,10,12-15,23H,4-5,8-9,11H2,1H3,(H,28,30)(H,24,25,26,27)/t14-,15-/m0/s1
InChIKeyRQITUIITBXXSDS-GJZGRUSLSA-N
XLogP2.80
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide 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

1-(2-chloro-7H-purin-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]piperidine-4-carboxamide
CID 40900686
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678
(3R)-N-(4-propan-2-ylphenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920901
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
CID 55938302
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
(3R)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 40816516
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921246
(3S)-1-[3-(1H-indol-3-yl)propanoyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 40816519
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
(3S)-1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 99873101
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide (CID 40826525) is (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide is C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The InChIKey is RQITUIITBXXSDS-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14(9-16-10-23-18-7-3-2-6-17(16)18)28-22(30)15-5-4-8-29(11-15)21-19-20(25-12-24-19)26-13-27-21/h2-3,6-7,10,12-15,23H,4-5,8-9,11H2,1H3,(H,28,30)(H,24,25,26,27)/t14-,15-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 40826525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).