3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C31H34N4O3 — CID 172533034

About 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533034) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• PubChem CID: 172533034
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
• SMILES: Cc1cccc2ccnc(N(C(=O)c3cccc(C#CCCC(=O)N4CCC(O)C4)c3)[C@@H]3CCCNC3)c12
• InChI: InChI=1S/C31H34N4O3/c1-22-7-4-10-24-14-17-33-30(29(22)24)35(26-12-6-16-32-20-26)31(38)25-11-5-9-23(19-25)8-2-3-13-28(37)34-18-15-27(36)21-34/h4-5,7,9-11,14,17,19,26-27,32,36H,3,6,12-13,15-16,18,20-21H2,1H3/t26-,27?/m1/s1
• InChIKey: XSOOJUGYLUULFQ-AVJYQCBHSA-N
• XLogP: 3.67
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The IUPAC name of 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533034) is 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

What is the SMILES notation for 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The canonical SMILES for 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3cccc(C#CCCC(=O)N4CCC(O)C4)c3)[C@@H]3CCCNC3)c12.

What is the InChIKey of 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

The InChIKey is XSOOJUGYLUULFQ-AVJYQCBHSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-22-7-4-10-24-14-17-33-30(29(22)24)35(26-12-6-16-32-20-26)31(38)25-11-5-9-23(19-25)8-2-3-13-28(37)34-18-15-27(36)21-34/h4-5,7,9-11,14,17,19,26-27,32,36H,3,6,12-13,15-16,18,20-21H2,1H3/t26-,27?/m1/s1.

What are the key properties of 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?

3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-hydroxypyrrolidin-1-yl)-5-oxopent-1-ynyl]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).