4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C29H26ClN7O — CID 153472381

About 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153472381) has the molecular formula C29H26ClN7O and a molecular weight of 524.03 g/mol. Its IUPAC name is 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 153472381
• Molecular Formula: C29H26ClN7O
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(C)cc3)c3ccc(Cl)cn3)[C@H](C)C1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C29H26ClN7O/c1-18-5-7-20(8-6-18)27(23-10-9-21(30)16-33-23)37-14-13-36(17-19(37)2)28-22(15-31)29(38)35(4)24-11-12-25(32-3)34-26(24)28/h5-12,16,19,27H,13-14,17H2,1-2,4H3/t19-,27?/m1/s1
• InChIKey: FCNBJSVOLRUREY-FOEZPWHWSA-N
• XLogP: 5.01
• TPSA: 82.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153472381) is 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(C)cc3)c3ccc(Cl)cn3)[C@H](C)C1)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is FCNBJSVOLRUREY-FOEZPWHWSA-N. The full InChI is InChI=1S/C29H26ClN7O/c1-18-5-7-20(8-6-18)27(23-10-9-21(30)16-33-23)37-14-13-36(17-19(37)2)28-22(15-31)29(38)35(4)24-11-12-25(32-3)34-26(24)28/h5-12,16,19,27H,13-14,17H2,1-2,4H3/t19-,27?/m1/s1.

What are the key properties of 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 524.03 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(5-chloro-2-pyridinyl)-(4-methylphenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153472381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).