4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide

C34H34N8O2 — CID 59677505

About 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide

4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide (PubChem CID 59677505) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide
• PubChem CID: 59677505
• Molecular Formula: C34H34N8O2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.28
• IUPAC Name: 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(C)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1
• InChI: InChI=1S/C34H34N8O2/c1-22-7-12-27-28(18-22)29(32(38-23(2)43)30-20-36-21-40(30)4)19-24-6-5-13-37-31(24)33(27)41-14-16-42(17-15-41)34(44)39-26-10-8-25(35-3)9-11-26/h5-13,18-21,32-33H,14-17H2,1-2,4H3,(H,38,43)(H,39,44)/t32?,33-/m0/s1
• InChIKey: FWWURIVEMHKBBP-OBOZPERJSA-N
• XLogP: 5.34
• TPSA: 99.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide (CID 59677505) is 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide is [C-]#[N+]c1ccc(NC(=O)N2CCN([C@H]3c4ccc(C)cc4C(C(NC(C)=O)c4cncn4C)=Cc4cccnc43)CC2)cc1.

What is the InChIKey of 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide?

The InChIKey is FWWURIVEMHKBBP-OBOZPERJSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-22-7-12-27-28(18-22)29(32(38-23(2)43)30-20-36-21-40(30)4)19-24-6-5-13-37-31(24)33(27)41-14-16-42(17-15-41)34(44)39-26-10-8-25(35-3)9-11-26/h5-13,18-21,32-33H,14-17H2,1-2,4H3,(H,38,43)(H,39,44)/t32?,33-/m0/s1.

What are the key properties of 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide?

4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide has a molecular weight of 586.70 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-isocyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).