5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H26N6O — CID 146466046

IUPAC5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N6O/c1-20-18-35(28-25(17-31)29(36)33(2)26-13-12-24(16-30)32-27(26)28)15-14-34(20)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-13,20H,14-15,18-19H2,1-2H3/t20-/m1/s1
InChIKeyAASJVCMXEDAGMU-HXUWFJFHSA-N
MW474.57 g/mol
LogP4.05
Rot. Bonds4

About 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466046) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146466046
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N6O/c1-20-18-35(28-25(17-31)29(36)33(2)26-13-12-24(16-30)32-27(26)28)15-14-34(20)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-13,20H,14-15,18-19H2,1-2H3/t20-/m1/s1
InChIKeyAASJVCMXEDAGMU-HXUWFJFHSA-N
XLogP4.05
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466046) is 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is AASJVCMXEDAGMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26N6O/c1-20-18-35(28-25(17-31)29(36)33(2)26-13-12-24(16-30)32-27(26)28)15-14-34(20)19-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-13,20H,14-15,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 474.57 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).