N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

C32H41FN4O3 — CID 67135396

IUPACN-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCCC(C)(CO)Cn1cc(CN2CCN[C@@H](C)C2)c2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc2c1=O
InChIInChI=1S/C32H41FN4O3/c1-5-32(4,19-38)18-37-17-24(16-36-11-10-34-20(2)15-36)28-12-22(6-9-26(28)31(37)40)27-13-23(14-29(33)21(27)3)30(39)35-25-7-8-25/h6,9,12-14,17,20,25,34,38H,5,7-8,10-11,15-16,18-19H2,1-4H3,(H,35,39)/t20-,32?/m0/s1
InChIKeyWCLIQFZHUHPHSA-QIFAOCFZSA-N
MW548.70 g/mol
LogP4.21
Rot. Bonds9

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

N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 67135396) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
PubChem CID67135396
Molecular FormulaC32H41FN4O3
Molecular Weight548.70 g/mol
Exact Mass548.32
IUPAC NameN-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCCC(C)(CO)Cn1cc(CN2CCN[C@@H](C)C2)c2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc2c1=O
InChIInChI=1S/C32H41FN4O3/c1-5-32(4,19-38)18-37-17-24(16-36-11-10-34-20(2)15-36)28-12-22(6-9-26(28)31(37)40)27-13-23(14-29(33)21(27)3)30(39)35-25-7-8-25/h6,9,12-14,17,20,25,34,38H,5,7-8,10-11,15-16,18-19H2,1-4H3,(H,35,39)/t20-,32?/m0/s1
InChIKeyWCLIQFZHUHPHSA-QIFAOCFZSA-N
XLogP4.21
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (CID 67135396) is N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is CCC(C)(CO)Cn1cc(CN2CCN[C@@H](C)C2)c2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc2c1=O.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The InChIKey is WCLIQFZHUHPHSA-QIFAOCFZSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-5-32(4,19-38)18-37-17-24(16-36-11-10-34-20(2)15-36)28-12-22(6-9-26(28)31(37)40)27-13-23(14-29(33)21(27)3)30(39)35-25-7-8-25/h6,9,12-14,17,20,25,34,38H,5,7-8,10-11,15-16,18-19H2,1-4H3,(H,35,39)/t20-,32?/m0/s1.
What are the key properties of N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 548.70 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 67135396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).