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

C30H29BrClN7O — CID 89363276

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

N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (PubChem CID 89363276) has the molecular formula C30H29BrClN7O and a molecular weight of 618.97 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
• PubChem CID: 89363276
• Molecular Formula: C30H29BrClN7O
• Molecular Weight: 618.97 g/mol
• Exact Mass: 617.13
• IUPAC Name: N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
• SMILES: Cc1nccn1CC1=Cc2cc(Br)cnc2C(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H29BrClN7O/c1-19-34-8-9-39(19)18-21-14-20-15-22(31)17-35-28(20)29(26-7-2-23(32)16-27(21)26)37-10-12-38(13-11-37)30(40)36-25-5-3-24(33)4-6-25/h2-9,14-17,29H,10-13,18,33H2,1H3,(H,36,40)
• InChIKey: KGLWLDYESNHHER-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.97
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 89363276) is N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

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

The canonical SMILES for N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cc1nccn1CC1=Cc2cc(Br)cnc2C(N2CCN(C(=O)Nc3ccc(N)cc3)CC2)c2ccc(Cl)cc21.

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

The InChIKey is KGLWLDYESNHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN7O/c1-19-34-8-9-39(19)18-21-14-20-15-22(31)17-35-28(20)29(26-7-2-23(32)16-27(21)26)37-10-12-38(13-11-37)30(40)36-25-5-3-24(33)4-6-25/h2-9,14-17,29H,10-13,18,33H2,1H3,(H,36,40).

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

N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide has a molecular weight of 618.97 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminophenyl)-4-[6-bromo-13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 89363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).