N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide

C31H37FN4O2 — CID 25020404

About N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide (PubChem CID 25020404) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
• PubChem CID: 25020404
• Molecular Formula: C31H37FN4O2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.29
• IUPAC Name: N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
• SMILES: CC[C@H]1CN(Cc2cn(CC3CC3)c(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)cc23)CCN1
• InChI: InChI=1S/C31H37FN4O2/c1-3-24-18-35(11-10-33-24)16-23-17-36(15-20-4-5-20)31(38)26-9-6-21(12-28(23)26)27-13-22(14-29(32)19(27)2)30(37)34-25-7-8-25/h6,9,12-14,17,20,24-25,33H,3-5,7-8,10-11,15-16,18H2,1-2H3,(H,34,37)/t24-/m0/s1
• InChIKey: IBVBIVZPMNBVHR-DEOSSOPVSA-N
• XLogP: 4.60
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide (CID 25020404) is N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide is CC[C@H]1CN(Cc2cn(CC3CC3)c(=O)c3ccc(-c4cc(C(=O)NC5CC5)cc(F)c4C)cc23)CCN1.

What is the InChIKey of N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?

The InChIKey is IBVBIVZPMNBVHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-3-24-18-35(11-10-33-24)16-23-17-36(15-20-4-5-20)31(38)26-9-6-21(12-28(23)26)27-13-22(14-29(32)19(27)2)30(37)34-25-7-8-25/h6,9,12-14,17,20,24-25,33H,3-5,7-8,10-11,15-16,18H2,1-2H3,(H,34,37)/t24-/m0/s1.

What are the key properties of N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?

N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide has a molecular weight of 516.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 25020404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).