4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile

C27H32N8O3 — CID 145406868

About 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile

4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile (PubChem CID 145406868) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
• PubChem CID: 145406868
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
• SMILES: CN1CCCN(Cc2cc3c(nc2C=O)N(C(=O)CNc2cc(NC4CC4)c(C#N)cn2)CCC3)C(=O)C1
• InChI: InChI=1S/C27H32N8O3/c1-33-7-3-8-34(26(38)16-33)15-19-10-18-4-2-9-35(27(18)32-23(19)17-36)25(37)14-30-24-11-22(31-21-5-6-21)20(12-28)13-29-24/h10-11,13,17,21H,2-9,14-16H2,1H3,(H2,29,30,31)
• InChIKey: CHFYHVABEDFUSV-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 134.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?

The IUPAC name of 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile (CID 145406868) is 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile is CN1CCCN(Cc2cc3c(nc2C=O)N(C(=O)CNc2cc(NC4CC4)c(C#N)cn2)CCC3)C(=O)C1.

What is the InChIKey of 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?

The InChIKey is CHFYHVABEDFUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-33-7-3-8-34(26(38)16-33)15-19-10-18-4-2-9-35(27(18)32-23(19)17-36)25(37)14-30-24-11-22(31-21-5-6-21)20(12-28)13-29-24/h10-11,13,17,21H,2-9,14-16H2,1H3,(H2,29,30,31).

What are the key properties of 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile?

4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile has a molecular weight of 516.61 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 145406868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).