3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C33H34ClN5O2 — CID 71115297

IUPAC3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H34ClN5O2/c1-21-3-10-28(36-33(41)25-8-9-26(30(34)16-25)20-39-13-11-38(2)12-14-39)18-29(21)24-7-6-23-17-31(35-19-27(23)15-24)37-32(40)22-4-5-22/h3,6-10,15-19,22H,4-5,11-14,20H2,1-2H3,(H,36,41)(H,35,37,40)
InChIKeySFPLGZCAHPZDAY-UHFFFAOYSA-N
MW568.12 g/mol
LogP6.21
Rot. Bonds7

About 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71115297) has the molecular formula C33H34ClN5O2 and a molecular weight of 568.12 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71115297
Molecular FormulaC33H34ClN5O2
Molecular Weight568.12 g/mol
Exact Mass567.24
IUPAC Name3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H34ClN5O2/c1-21-3-10-28(36-33(41)25-8-9-26(30(34)16-25)20-39-13-11-38(2)12-14-39)18-29(21)24-7-6-23-17-31(35-19-27(23)15-24)37-32(40)22-4-5-22/h3,6-10,15-19,22H,4-5,11-14,20H2,1-2H3,(H,36,41)(H,35,37,40)
InChIKeySFPLGZCAHPZDAY-UHFFFAOYSA-N
XLogP6.21
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71115297) is 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SFPLGZCAHPZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O2/c1-21-3-10-28(36-33(41)25-8-9-26(30(34)16-25)20-39-13-11-38(2)12-14-39)18-29(21)24-7-6-23-17-31(35-19-27(23)15-24)37-32(40)22-4-5-22/h3,6-10,15-19,22H,4-5,11-14,20H2,1-2H3,(H,36,41)(H,35,37,40).
What are the key properties of 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 568.12 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71115297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).