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

C31H33N5O2 — CID 146466702

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

8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466702) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146466702
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: Cc1ccc(C(c2ccc(C)cc2)N2C[C@@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2CO)cc1
• InChI: InChI=1S/C31H33N5O2/c1-20-5-9-23(10-6-20)31(24-11-7-21(2)8-12-24)36-17-22(3)35(18-26(36)19-37)28-15-29(38)34(4)27-14-13-25(16-32)33-30(27)28/h5-15,22,26,31,37H,17-19H2,1-4H3/t22-,26-/m1/s1
• InChIKey: OHIVPAYBULYMGV-ATIYNZHBSA-N
• XLogP: 4.08
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466702) is 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

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

The canonical SMILES for 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cc1ccc(C(c2ccc(C)cc2)N2C[C@@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@@H]2CO)cc1.

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

The InChIKey is OHIVPAYBULYMGV-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-20-5-9-23(10-6-20)31(24-11-7-21(2)8-12-24)36-17-22(3)35(18-26(36)19-37)28-15-29(38)34(4)27-14-13-25(16-32)33-30(27)28/h5-15,22,26,31,37H,17-19H2,1-4H3/t22-,26-/m1/s1.

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

8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 507.64 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,5R)-4-[bis(4-methylphenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).