N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide

C37H24ClN7O — CID 162662355

IUPACN-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide
SMILESO=C(Nc1ccc2nc(-c3cnc4c(Cl)cccc4c3)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C37H24ClN7O/c38-29-11-6-9-24-19-25(21-39-33(24)29)35-43-31-18-17-27(20-32(31)44-35)41-37(46)23-13-15-26(16-14-23)40-36-28-10-4-5-12-30(28)42-34(45-36)22-7-2-1-3-8-22/h1-21H,(H,41,46)(H,43,44)(H,40,42,45)
InChIKeyDCTJHFCOOKTUKG-UHFFFAOYSA-N
MW618.10 g/mol
LogP9.04
Rot. Bonds6

About N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide

N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide (PubChem CID 162662355) has the molecular formula C37H24ClN7O and a molecular weight of 618.10 g/mol. Its IUPAC name is N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide
PubChem CID162662355
Molecular FormulaC37H24ClN7O
Molecular Weight618.10 g/mol
Exact Mass617.17
IUPAC NameN-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide
SMILESO=C(Nc1ccc2nc(-c3cnc4c(Cl)cccc4c3)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C37H24ClN7O/c38-29-11-6-9-24-19-25(21-39-33(24)29)35-43-31-18-17-27(20-32(31)44-35)41-37(46)23-13-15-26(16-14-23)40-36-28-10-4-5-12-30(28)42-34(45-36)22-7-2-1-3-8-22/h1-21H,(H,41,46)(H,43,44)(H,40,42,45)
InChIKeyDCTJHFCOOKTUKG-UHFFFAOYSA-N
XLogP9.04
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide (CID 162662355) is N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide is O=C(Nc1ccc2nc(-c3cnc4c(Cl)cccc4c3)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide?
The InChIKey is DCTJHFCOOKTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24ClN7O/c38-29-11-6-9-24-19-25(21-39-33(24)29)35-43-31-18-17-27(20-32(31)44-35)41-37(46)23-13-15-26(16-14-23)40-36-28-10-4-5-12-30(28)42-34(45-36)22-7-2-1-3-8-22/h1-21H,(H,41,46)(H,43,44)(H,40,42,45).
What are the key properties of N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide?
N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide has a molecular weight of 618.10 g/mol, XLogP of 9.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-chloroquinolin-3-yl)-3H-benzimidazol-5-yl]-4-[(2-phenylquinazolin-4-yl)amino]benzamide is sourced from PubChem (CID 162662355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).