8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C32H35N5O — CID 146466609

IUPAC8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C32H35N5O/c1-6-27-20-36(32(24-11-7-21(2)8-12-24)25-13-9-22(3)10-14-25)23(4)19-37(27)29-17-30(38)35(5)28-16-15-26(18-33)34-31(28)29/h7-17,23,27,32H,6,19-20H2,1-5H3/t23-,27+/m1/s1
InChIKeyKXWFDZPCIYYPDU-KCWPFWIISA-N
MW505.67 g/mol
LogP5.50
Rot. Bonds5

About 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466609) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466609
Molecular FormulaC32H35N5O
Molecular Weight505.67 g/mol
Exact Mass505.28
IUPAC Name8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C32H35N5O/c1-6-27-20-36(32(24-11-7-21(2)8-12-24)25-13-9-22(3)10-14-25)23(4)19-37(27)29-17-30(38)35(5)28-16-15-26(18-33)34-31(28)29/h7-17,23,27,32H,6,19-20H2,1-5H3/t23-,27+/m1/s1
InChIKeyKXWFDZPCIYYPDU-KCWPFWIISA-N
XLogP5.50
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466609) is 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(C(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is KXWFDZPCIYYPDU-KCWPFWIISA-N. The full InChI is InChI=1S/C32H35N5O/c1-6-27-20-36(32(24-11-7-21(2)8-12-24)25-13-9-22(3)10-14-25)23(4)19-37(27)29-17-30(38)35(5)28-16-15-26(18-33)34-31(28)29/h7-17,23,27,32H,6,19-20H2,1-5H3/t23-,27+/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 505.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).