4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide

C31H32N6O — CID 59122568

About 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide

4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide (PubChem CID 59122568) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide
• PubChem CID: 59122568
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide
• SMILES: Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccccc2)CC1
• InChI: InChI=1S/C31H32N6O/c1-22-10-11-27-28(19-22)25(21-37-14-13-32-23(37)2)20-24-7-6-12-33-29(24)30(27)35-15-17-36(18-16-35)31(38)34-26-8-4-3-5-9-26/h3-14,19-20,30H,15-18,21H2,1-2H3,(H,34,38)
• InChIKey: GQXWCGDIIHCXLN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide?

The IUPAC name of 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide (CID 59122568) is 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide?

The canonical SMILES for 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide is Cc1ccc2c(c1)C(Cn1ccnc1C)=Cc1cccnc1C2N1CCN(C(=O)Nc2ccccc2)CC1.

What is the InChIKey of 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide?

The InChIKey is GQXWCGDIIHCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-22-10-11-27-28(19-22)25(21-37-14-13-32-23(37)2)20-24-7-6-12-33-29(24)30(27)35-15-17-36(18-16-35)31(38)34-26-8-4-3-5-9-26/h3-14,19-20,30H,15-18,21H2,1-2H3,(H,34,38).

What are the key properties of 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide?

4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-methyl-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]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59122568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).