3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile

C22H18N4O4 — CID 8002822

IUPAC3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile
SMILESCOc1cc(C(=O)c2c(N)c(C#N)cn3c2nc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H18N4O4/c1-28-16-8-12(9-17(29-2)21(16)30-3)20(27)18-19(24)13(10-23)11-26-15-7-5-4-6-14(15)25-22(18)26/h4-9,11H,24H2,1-3H3
InChIKeyVHDZVMWSYYMZGI-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.20
Rot. Bonds5

About 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile

3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile (PubChem CID 8002822) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile
PubChem CID8002822
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile
SMILESCOc1cc(C(=O)c2c(N)c(C#N)cn3c2nc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H18N4O4/c1-28-16-8-12(9-17(29-2)21(16)30-3)20(27)18-19(24)13(10-23)11-26-15-7-5-4-6-14(15)25-22(18)26/h4-9,11H,24H2,1-3H3
InChIKeyVHDZVMWSYYMZGI-UHFFFAOYSA-N
XLogP3.20
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile?
The IUPAC name of 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile (CID 8002822) is 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile.
What is the SMILES notation for 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile?
The canonical SMILES for 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile is COc1cc(C(=O)c2c(N)c(C#N)cn3c2nc2ccccc23)cc(OC)c1OC.
What is the InChIKey of 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile?
The InChIKey is VHDZVMWSYYMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-28-16-8-12(9-17(29-2)21(16)30-3)20(27)18-19(24)13(10-23)11-26-15-7-5-4-6-14(15)25-22(18)26/h4-9,11H,24H2,1-3H3.
What are the key properties of 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile?
3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile has a molecular weight of 402.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4,5-trimethoxybenzoyl)pyrido[1,2-a]benzimidazole-2-carbonitrile is sourced from PubChem (CID 8002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).