N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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

C29H34ClN7O2 — CID 143513068

About N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 143513068) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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: 143513068
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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: Cn1cncc1C(NC=O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C29H34ClN7O2/c1-29(2,3)34-28(39)37-12-10-36(11-13-37)27-21-8-7-20(30)15-22(21)23(14-19-6-5-9-32-25(19)27)26(33-18-38)24-16-31-17-35(24)4/h5-9,14-18,26-27H,10-13H2,1-4H3,(H,33,38)(H,34,39)
• InChIKey: CXKIPPZJDRMEMO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 143513068) is N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 Cn1cncc1C(NC=O)C1=Cc2cccnc2C(N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 CXKIPPZJDRMEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-29(2,3)34-28(39)37-12-10-36(11-13-37)27-21-8-7-20(30)15-22(21)23(14-19-6-5-9-32-25(19)27)26(33-18-38)24-16-31-17-35(24)4/h5-9,14-18,26-27H,10-13H2,1-4H3,(H,33,38)(H,34,39).

What are the key properties of N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 548.09 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[13-chloro-10-[formamido-(3-methylimidazol-4-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 143513068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).