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

C33H35N5O2 — CID 71114981

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H35N5O2/c1-22-3-12-29(35-32(39)24-6-4-23(5-7-24)21-38-15-13-37(2)14-16-38)19-30(22)27-11-10-26-18-31(34-20-28(26)17-27)36-33(40)25-8-9-25/h3-7,10-12,17-20,25H,8-9,13-16,21H2,1-2H3,(H,35,39)(H,34,36,40)
InChIKeyAHIJWSZQOHIMAS-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.56
Rot. Bonds7

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

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71114981) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71114981
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H35N5O2/c1-22-3-12-29(35-32(39)24-6-4-23(5-7-24)21-38-15-13-37(2)14-16-38)19-30(22)27-11-10-26-18-31(34-20-28(26)17-27)36-33(40)25-8-9-25/h3-7,10-12,17-20,25H,8-9,13-16,21H2,1-2H3,(H,35,39)(H,34,36,40)
InChIKeyAHIJWSZQOHIMAS-UHFFFAOYSA-N
XLogP5.56
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71114981) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is AHIJWSZQOHIMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-22-3-12-29(35-32(39)24-6-4-23(5-7-24)21-38-15-13-37(2)14-16-38)19-30(22)27-11-10-26-18-31(34-20-28(26)17-27)36-33(40)25-8-9-25/h3-7,10-12,17-20,25H,8-9,13-16,21H2,1-2H3,(H,35,39)(H,34,36,40).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 533.68 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71114981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).