N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide

C41H46FN7O4 — CID 155787469

About N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide

N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide (PubChem CID 155787469) has the molecular formula C41H46FN7O4 and a molecular weight of 719.86 g/mol. Its IUPAC name is N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
• PubChem CID: 155787469
• Molecular Formula: C41H46FN7O4
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.36
• IUPAC Name: N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
• SMILES: CC(=O)NCCCCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C41H46FN7O4/c1-27(51)43-14-4-3-5-15-47-17-19-48(20-18-47)32-11-12-38(44-24-32)45-36-23-31(25-46(2)40(36)52)33-7-6-8-37(34(33)26-50)49-16-13-29-21-30(28-9-10-28)22-35(42)39(29)41(49)53/h6-8,11-13,16,21-25,28,50H,3-5,9-10,14-15,17-20,26H2,1-2H3,(H,43,51)(H,44,45)
• InChIKey: DPPUTFAGYWRUKN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 124.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?

The IUPAC name of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide (CID 155787469) is N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide.

What is the SMILES notation for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?

The canonical SMILES for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide is CC(=O)NCCCCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?

The InChIKey is DPPUTFAGYWRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN7O4/c1-27(51)43-14-4-3-5-15-47-17-19-48(20-18-47)32-11-12-38(44-24-32)45-36-23-31(25-46(2)40(36)52)33-7-6-8-37(34(33)26-50)49-16-13-29-21-30(28-9-10-28)22-35(42)39(29)41(49)53/h6-8,11-13,16,21-25,28,50H,3-5,9-10,14-15,17-20,26H2,1-2H3,(H,43,51)(H,44,45).

What are the key properties of N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide?

N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide has a molecular weight of 719.86 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide is sourced from PubChem (CID 155787469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).