N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide

C32H31N5O2 — CID 172531993

About N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide

N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide (PubChem CID 172531993) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide.

Molecular Properties

• Compound Name: N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide
• PubChem CID: 172531993
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide
• SMILES: Cc1cccc2ccnc(N(C(=O)c3cccc(C#CCCC(=O)Nc4ccncc4)c3)C3CCCNC3)c12
• InChI: InChI=1S/C32H31N5O2/c1-23-7-4-10-25-14-20-35-31(30(23)25)37(28-12-6-17-34-22-28)32(39)26-11-5-9-24(21-26)8-2-3-13-29(38)36-27-15-18-33-19-16-27/h4-5,7,9-11,14-16,18-21,28,34H,3,6,12-13,17,22H2,1H3,(H,33,36,38)
• InChIKey: VRPPIEBMGNZUPQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.11
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 N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide?

The IUPAC name of N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide (CID 172531993) is N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide.

What is the SMILES notation for N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide?

The canonical SMILES for N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide is Cc1cccc2ccnc(N(C(=O)c3cccc(C#CCCC(=O)Nc4ccncc4)c3)C3CCCNC3)c12.

What is the InChIKey of N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide?

The InChIKey is VRPPIEBMGNZUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-23-7-4-10-25-14-20-35-31(30(23)25)37(28-12-6-17-34-22-28)32(39)26-11-5-9-24(21-26)8-2-3-13-29(38)36-27-15-18-33-19-16-27/h4-5,7,9-11,14-16,18-21,28,34H,3,6,12-13,17,22H2,1H3,(H,33,36,38).

What are the key properties of N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide?

N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide has a molecular weight of 517.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 172531993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).