2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile

C30H25N5O — CID 172674900

IUPAC2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile
SMILESCc1ccn2c(C(=O)c3ccccc3)cc(-c3cc(-c4ccc(N(C)C)cc4)c(C#N)c(N)n3)c2c1
InChIInChI=1S/C30H25N5O/c1-19-13-14-35-27(15-19)24(17-28(35)29(36)21-7-5-4-6-8-21)26-16-23(25(18-31)30(32)33-26)20-9-11-22(12-10-20)34(2)3/h4-17H,1-3H3,(H2,32,33)
InChIKeyIDEPJTJJDCASCN-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.73
Rot. Bonds5

About 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile

2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile (PubChem CID 172674900) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile
PubChem CID172674900
Molecular FormulaC30H25N5O
Molecular Weight471.56 g/mol
Exact Mass471.21
IUPAC Name2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile
SMILESCc1ccn2c(C(=O)c3ccccc3)cc(-c3cc(-c4ccc(N(C)C)cc4)c(C#N)c(N)n3)c2c1
InChIInChI=1S/C30H25N5O/c1-19-13-14-35-27(15-19)24(17-28(35)29(36)21-7-5-4-6-8-21)26-16-23(25(18-31)30(32)33-26)20-9-11-22(12-10-20)34(2)3/h4-17H,1-3H3,(H2,32,33)
InChIKeyIDEPJTJJDCASCN-UHFFFAOYSA-N
XLogP5.73
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile (CID 172674900) is 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile is Cc1ccn2c(C(=O)c3ccccc3)cc(-c3cc(-c4ccc(N(C)C)cc4)c(C#N)c(N)n3)c2c1.
What is the InChIKey of 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile?
The InChIKey is IDEPJTJJDCASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O/c1-19-13-14-35-27(15-19)24(17-28(35)29(36)21-7-5-4-6-8-21)26-16-23(25(18-31)30(32)33-26)20-9-11-22(12-10-20)34(2)3/h4-17H,1-3H3,(H2,32,33).
What are the key properties of 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile?
2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile has a molecular weight of 471.56 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-benzoyl-7-methylindolizin-1-yl)-4-[4-(dimethylamino)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 172674900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).