4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C29H32ClN5O3 — CID 164539836

About 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 164539836) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 164539836
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: CN(c1c(C#N)c(=O)n(C)c2ccc(Cl)nc12)C1CCC(N(CC2CCC2)c2cccc3c2OCO3)CC1
• InChI: InChI=1S/C29H32ClN5O3/c1-33(27-21(15-31)29(36)34(2)22-13-14-25(30)32-26(22)27)19-9-11-20(12-10-19)35(16-18-5-3-6-18)23-7-4-8-24-28(23)38-17-37-24/h4,7-8,13-14,18-20H,3,5-6,9-12,16-17H2,1-2H3
• InChIKey: DVQZNRYZTWIJJF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 164539836) is 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is CN(c1c(C#N)c(=O)n(C)c2ccc(Cl)nc12)C1CCC(N(CC2CCC2)c2cccc3c2OCO3)CC1.

What is the InChIKey of 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is DVQZNRYZTWIJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-33(27-21(15-31)29(36)34(2)22-13-14-25(30)32-26(22)27)19-9-11-20(12-10-19)35(16-18-5-3-6-18)23-7-4-8-24-28(23)38-17-37-24/h4,7-8,13-14,18-20H,3,5-6,9-12,16-17H2,1-2H3.

What are the key properties of 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 534.06 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 164539836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).