6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile

C27H31N7O3 — CID 175908167

About 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile

6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 175908167) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 175908167
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile
• SMILES: CO[C@H]1CCN(c2cc(N3CCCc4cc(CN5CCN(C)CC5=C=O)c(C=O)nc43)ncc2C#N)C1
• InChI: InChI=1S/C27H31N7O3/c1-31-8-9-32(22(15-31)17-35)14-20-10-19-4-3-6-34(27(19)30-24(20)18-36)26-11-25(21(12-28)13-29-26)33-7-5-23(16-33)37-2/h10-11,13,18,23H,3-9,14-16H2,1-2H3/t23-/m0/s1
• InChIKey: YWTOGBQIPSJQDK-QHCPKHFHSA-N
• XLogP: 1.93
• TPSA: 105.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile (CID 175908167) is 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile is CO[C@H]1CCN(c2cc(N3CCCc4cc(CN5CCN(C)CC5=C=O)c(C=O)nc43)ncc2C#N)C1.

What is the InChIKey of 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is YWTOGBQIPSJQDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-31-8-9-32(22(15-31)17-35)14-20-10-19-4-3-6-34(27(19)30-24(20)18-36)26-11-25(21(12-28)13-29-26)33-7-5-23(16-33)37-2/h10-11,13,18,23H,3-9,14-16H2,1-2H3/t23-/m0/s1.

What are the key properties of 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile?

6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-formyl-6-[[4-methyl-2-(oxomethylidene)piperazin-1-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-4-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 175908167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).