N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H37N5O2 — CID 57411094

IUPACN-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C30H37N5O2/c1-21(15-23-5-8-26-17-28(31-19-27(26)16-23)33-30(37)25-9-10-25)18-32-29(36)24-6-3-22(4-7-24)20-35-13-11-34(2)12-14-35/h3-8,16-17,19,21,25H,9-15,18,20H2,1-2H3,(H,32,36)(H,31,33,37)/t21-/m0/s1
InChIKeyOEHCIBWJPZUGDE-NRFANRHFSA-N
MW499.66 g/mol
LogP3.94
Rot. Bonds9

About N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 57411094) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID57411094
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC NameN-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C30H37N5O2/c1-21(15-23-5-8-26-17-28(31-19-27(26)16-23)33-30(37)25-9-10-25)18-32-29(36)24-6-3-22(4-7-24)20-35-13-11-34(2)12-14-35/h3-8,16-17,19,21,25H,9-15,18,20H2,1-2H3,(H,32,36)(H,31,33,37)/t21-/m0/s1
InChIKeyOEHCIBWJPZUGDE-NRFANRHFSA-N
XLogP3.94
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 57411094) is N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is C[C@H](CNC(=O)c1ccc(CN2CCN(C)CC2)cc1)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is OEHCIBWJPZUGDE-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-21(15-23-5-8-26-17-28(31-19-27(26)16-23)33-30(37)25-9-10-25)18-32-29(36)24-6-3-22(4-7-24)20-35-13-11-34(2)12-14-35/h3-8,16-17,19,21,25H,9-15,18,20H2,1-2H3,(H,32,36)(H,31,33,37)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-methylpropyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 57411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).