7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide

C27H22N7O2+ — CID 163411671

IUPAC7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3nc(-c4c[nH][n+](C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16/h3-14H,1-2H3,(H3,28,31,32,35)/p+1
InChIKeyWEXWHEDFXTWOON-UHFFFAOYSA-O
MW476.52 g/mol
LogP3.16
Rot. Bonds4

About 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide

7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 163411671) has the molecular formula C27H22N7O2+ and a molecular weight of 476.52 g/mol. Its IUPAC name is 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide
PubChem CID163411671
Molecular FormulaC27H22N7O2+
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC Name7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3nc(-c4c[nH][n+](C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16/h3-14H,1-2H3,(H3,28,31,32,35)/p+1
InChIKeyWEXWHEDFXTWOON-UHFFFAOYSA-O
XLogP3.16
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide
CID 157100775
4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-pyrimidin-5-yl-1H-indole-7-carboxamide
CID 86763132
3-N,3-N-dimethyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-pyrido[3,4-b]indole-3,8-dicarboxamide
CID 70652011
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-1H-indole-7-carboxamide
CID 121293860
3-N-methyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-indeno[2,1-c]pyridine-3,8-dicarboxamide
CID 159956886
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
CID 139501178
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9-propan-2-ylcarbazole-1-carboxamide
CID 171457679
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
CID 123553899
4-[3-(8-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(methanesulfinamidomethyl)-9H-carbazole-1-carboxamide
CID 141366359
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293994

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide (CID 163411671) is 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide is Cc1c(-c2ccc(C(N)=O)c3nc(-c4c[nH][n+](C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O.
What is the InChIKey of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is WEXWHEDFXTWOON-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21N7O2/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16/h3-14H,1-2H3,(H3,28,31,32,35)/p+1.
What are the key properties of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide?
7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).