2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide

C25H33N5O2 — CID 163668702

IUPAC2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
SMILES[H]/N=C(/NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](O)C1)C1CC1
InChIInChI=1S/C25H33N5O2/c1-15-6-9-20-17(12-15)13-19(25(32)29-23(26)16-7-8-16)24(28-20)30-11-10-21(22(31)14-30)27-18-4-2-3-5-18/h6,9,12-13,16,18,21-22,27,31H,2-5,7-8,10-11,14H2,1H3,(H2,26,29,32)/t21-,22+/m0/s1
InChIKeyJAQZATRHYOZMIC-FCHUYYIVSA-N
MW435.57 g/mol
LogP3.13
Rot. Bonds5

About 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide

2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide (PubChem CID 163668702) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
PubChem CID163668702
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
SMILES[H]/N=C(/NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](O)C1)C1CC1
InChIInChI=1S/C25H33N5O2/c1-15-6-9-20-17(12-15)13-19(25(32)29-23(26)16-7-8-16)24(28-20)30-11-10-21(22(31)14-30)27-18-4-2-3-5-18/h6,9,12-13,16,18,21-22,27,31H,2-5,7-8,10-11,14H2,1H3,(H2,26,29,32)/t21-,22+/m0/s1
InChIKeyJAQZATRHYOZMIC-FCHUYYIVSA-N
XLogP3.13
TPSA101.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide?
The IUPAC name of 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide (CID 163668702) is 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide?
The canonical SMILES for 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide is [H]/N=C(/NC(=O)c1cc2cc(C)ccc2nc1N1CC[C@H](NC2CCCC2)[C@H](O)C1)C1CC1.
What is the InChIKey of 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide?
The InChIKey is JAQZATRHYOZMIC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-15-6-9-20-17(12-15)13-19(25(32)29-23(26)16-7-8-16)24(28-20)30-11-10-21(22(31)14-30)27-18-4-2-3-5-18/h6,9,12-13,16,18,21-22,27,31H,2-5,7-8,10-11,14H2,1H3,(H2,26,29,32)/t21-,22+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide?
2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 163668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).