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

C32H30ClN7O — CID 10153030

IUPAC4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H30ClN7O/c1-2-29-35-12-13-40(29)21-24-18-23-4-3-11-36-30(23)31(27-10-7-25(33)19-28(24)27)38-14-16-39(17-15-38)32(41)37-26-8-5-22(20-34)6-9-26/h3-13,18-19,31H,2,14-17,21H2,1H3,(H,37,41)
InChIKeyNXJVKVNWKOZSHW-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.86
Rot. Bonds5

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

4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 10153030) has the molecular formula C32H30ClN7O and a molecular weight of 564.09 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
PubChem CID10153030
Molecular FormulaC32H30ClN7O
Molecular Weight564.09 g/mol
Exact Mass563.22
IUPAC Name4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H30ClN7O/c1-2-29-35-12-13-40(29)21-24-18-23-4-3-11-36-30(23)31(27-10-7-25(33)19-28(24)27)38-14-16-39(17-15-38)32(41)37-26-8-5-22(20-34)6-9-26/h3-13,18-19,31H,2,14-17,21H2,1H3,(H,37,41)
InChIKeyNXJVKVNWKOZSHW-UHFFFAOYSA-N
XLogP5.86
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 10153030) is 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is CCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is NXJVKVNWKOZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O/c1-2-29-35-12-13-40(29)21-24-18-23-4-3-11-36-30(23)31(27-10-7-25(33)19-28(24)27)38-14-16-39(17-15-38)32(41)37-26-8-5-22(20-34)6-9-26/h3-13,18-19,31H,2,14-17,21H2,1H3,(H,37,41).
What are the key properties of 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10153030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).