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

C32H32ClN5O2 — CID 71115272

IUPACN-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
InChIInChI=1S/C32H32ClN5O2/c1-37-12-14-38(15-13-37)20-21-2-4-22(5-3-21)31(39)35-27-10-11-29(33)28(18-27)25-9-8-24-17-30(34-19-26(24)16-25)36-32(40)23-6-7-23/h2-5,8-11,16-19,23H,6-7,12-15,20H2,1H3,(H,35,39)(H,34,36,40)
InChIKeySKQONWVDCNGVHE-UHFFFAOYSA-N
MW554.09 g/mol
LogP5.90
Rot. Bonds7

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

N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71115272) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71115272
Molecular FormulaC32H32ClN5O2
Molecular Weight554.09 g/mol
Exact Mass553.22
IUPAC NameN-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
InChIInChI=1S/C32H32ClN5O2/c1-37-12-14-38(15-13-37)20-21-2-4-22(5-3-21)31(39)35-27-10-11-29(33)28(18-27)25-9-8-24-17-30(34-19-26(24)16-25)36-32(40)23-6-7-23/h2-5,8-11,16-19,23H,6-7,12-15,20H2,1H3,(H,35,39)(H,34,36,40)
InChIKeySKQONWVDCNGVHE-UHFFFAOYSA-N
XLogP5.90
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71115272) is N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1.
What is the InChIKey of N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SKQONWVDCNGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-37-12-14-38(15-13-37)20-21-2-4-22(5-3-21)31(39)35-27-10-11-29(33)28(18-27)25-9-8-24-17-30(34-19-26(24)16-25)36-32(40)23-6-7-23/h2-5,8-11,16-19,23H,6-7,12-15,20H2,1H3,(H,35,39)(H,34,36,40).
What are the key properties of N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 554.09 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71115272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).