1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one

C35H47N5O — CID 59097915

About 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one

1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one (PubChem CID 59097915) has the molecular formula C35H47N5O and a molecular weight of 553.80 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one
• PubChem CID: 59097915
• Molecular Formula: C35H47N5O
• Molecular Weight: 553.80 g/mol
• Exact Mass: 553.38
• IUPAC Name: 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one
• SMILES: [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3ccc(C)c(C)c3)CC1)-c1ccccc1CC2
• InChI: InChI=1S/C35H47N5O/c1-27-16-19-31(25-28(27)2)38-21-23-39(24-22-38)34(41)15-9-7-5-3-4-6-8-12-20-40-33(36)26-30-18-17-29-13-10-11-14-32(29)35(30)37-40/h10-11,13-14,16,19,25-26,36H,3-9,12,15,17-18,20-24H2,1-2H3/b36-33+
• InChIKey: CRRGMSPIQBWIBV-PKUSAGTQSA-N
• XLogP: 6.60
• 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	553.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one?

The IUPAC name of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one (CID 59097915) is 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one.

What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one?

The canonical SMILES for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one is [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3ccc(C)c(C)c3)CC1)-c1ccccc1CC2.

What is the InChIKey of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one?

The InChIKey is CRRGMSPIQBWIBV-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H47N5O/c1-27-16-19-31(25-28(27)2)38-21-23-39(24-22-38)34(41)15-9-7-5-3-4-6-8-12-20-40-33(36)26-30-18-17-29-13-10-11-14-32(29)35(30)37-40/h10-11,13-14,16,19,25-26,36H,3-9,12,15,17-18,20-24H2,1-2H3/b36-33+.

What are the key properties of 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one?

1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one has a molecular weight of 553.80 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one is sourced from PubChem (CID 59097915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).