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

C29H25ClN6O — CID 146466104

IUPAC8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN6O/c1-19-18-35(28-24(17-32)29(37)34(2)25-13-12-23(16-31)33-26(25)28)14-15-36(19)27(20-6-4-3-5-7-20)21-8-10-22(30)11-9-21/h3-13,19,27H,14-15,18H2,1-2H3/t19-,27?/m1/s1
InChIKeyGFECLJIWAGCCIV-FOEZPWHWSA-N
MW509.01 g/mol
LogP4.63
Rot. Bonds4

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

8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466104) has the molecular formula C29H25ClN6O and a molecular weight of 509.01 g/mol. Its IUPAC name is 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146466104
Molecular FormulaC29H25ClN6O
Molecular Weight509.01 g/mol
Exact Mass508.18
IUPAC Name8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN6O/c1-19-18-35(28-24(17-32)29(37)34(2)25-13-12-23(16-31)33-26(25)28)14-15-36(19)27(20-6-4-3-5-7-20)21-8-10-22(30)11-9-21/h3-13,19,27H,14-15,18H2,1-2H3/t19-,27?/m1/s1
InChIKeyGFECLJIWAGCCIV-FOEZPWHWSA-N
XLogP4.63
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466104) is 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is GFECLJIWAGCCIV-FOEZPWHWSA-N. The full InChI is InChI=1S/C29H25ClN6O/c1-19-18-35(28-24(17-32)29(37)34(2)25-13-12-23(16-31)33-26(25)28)14-15-36(19)27(20-6-4-3-5-7-20)21-8-10-22(30)11-9-21/h3-13,19,27H,14-15,18H2,1-2H3/t19-,27?/m1/s1.
What are the key properties of 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 509.01 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).