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

C32H35N5O2 — CID 146529530

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

8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529530) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146529530
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: COC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C32H35N5O2/c1-21-6-10-24(11-7-21)32(25-12-8-22(2)9-13-25)37-18-23(3)36(19-27(37)20-39-5)29-16-30(38)35(4)28-15-14-26(17-33)34-31(28)29/h6-16,23,27,32H,18-20H2,1-5H3/t23-,27-/m0/s1
• InChIKey: LHJQOWUIEDUYOG-HOFKKMOUSA-N
• XLogP: 4.74
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529530) is 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(C)cc1)c1ccc(C)cc1.

What is the InChIKey of 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is LHJQOWUIEDUYOG-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-21-6-10-24(11-7-21)32(25-12-8-22(2)9-13-25)37-18-23(3)36(19-27(37)20-39-5)29-16-30(38)35(4)28-15-14-26(17-33)34-31(28)29/h6-16,23,27,32H,18-20H2,1-5H3/t23-,27-/m0/s1.

What are the key properties of 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 521.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).