4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile

C31H30ClN7O — CID 142119697

About 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile

4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile (PubChem CID 142119697) has the molecular formula C31H30ClN7O and a molecular weight of 552.08 g/mol. Its IUPAC name is 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile
• PubChem CID: 142119697
• Molecular Formula: C31H30ClN7O
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.22
• IUPAC Name: 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile
• SMILES: Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C31H30ClN7O/c1-21-34-11-12-39(21)20-24-17-23-3-2-10-35-29(23)30(27-9-6-25(32)18-28(24)27)37-13-15-38(16-14-37)31(40)36-26-7-4-22(19-33)5-8-26/h2-12,17-18,30-31,36,40H,13-16,20H2,1H3
• InChIKey: ZYUBNRPKJDCMJU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile?

The IUPAC name of 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile (CID 142119697) is 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile.

What is the SMILES notation for 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile?

The canonical SMILES for 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.

What is the InChIKey of 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile?

The InChIKey is ZYUBNRPKJDCMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O/c1-21-34-11-12-39(21)20-24-17-23-3-2-10-35-29(23)30(27-9-6-25(32)18-28(24)27)37-13-15-38(16-14-37)31(40)36-26-7-4-22(19-33)5-8-26/h2-12,17-18,30-31,36,40H,13-16,20H2,1H3.

What are the key properties of 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile?

4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile has a molecular weight of 552.08 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile is sourced from PubChem (CID 142119697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).