11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one

C35H49N5O — CID 59097962

About 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one

11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one (PubChem CID 59097962) has the molecular formula C35H49N5O and a molecular weight of 555.81 g/mol. Its IUPAC name is 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one.

Molecular Properties

• Compound Name: 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one
• PubChem CID: 59097962
• Molecular Formula: C35H49N5O
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.39
• IUPAC Name: 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one
• SMILES: [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3cccc(C)c3)C(C)C1)C1C=CC=CC1CC2
• InChI: InChI=1S/C35H49N5O/c1-27-14-13-16-31(24-27)39-23-22-38(26-28(39)2)34(41)18-9-7-5-3-4-6-8-12-21-40-33(36)25-30-20-19-29-15-10-11-17-32(29)35(30)37-40/h10-11,13-17,24-25,28-29,32,36H,3-9,12,18-23,26H2,1-2H3/b36-33+
• InChIKey: MBLYVHOIZZHKLG-PKUSAGTQSA-N
• XLogP: 6.69
• TPSA: 65.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one?

The IUPAC name of 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one (CID 59097962) is 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one.

What is the SMILES notation for 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one?

The canonical SMILES for 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one is [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3cccc(C)c3)C(C)C1)C1C=CC=CC1CC2.

What is the InChIKey of 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one?

The InChIKey is MBLYVHOIZZHKLG-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H49N5O/c1-27-14-13-16-31(24-27)39-23-22-38(26-28(39)2)34(41)18-9-7-5-3-4-6-8-12-21-40-33(36)25-30-20-19-29-15-10-11-17-32(29)35(30)37-40/h10-11,13-17,24-25,28-29,32,36H,3-9,12,18-23,26H2,1-2H3/b36-33+.

What are the key properties of 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one?

11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one has a molecular weight of 555.81 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-imino-5,6,6a,10a-tetrahydrobenzo[h]cinnolin-2-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 59097962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).