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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C37H33ClN8O — CID 59122577

IUPAC4-[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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(Cc3ccncc3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C37H33ClN8O/c1-26-41-15-16-45(26)25-30-21-29-3-2-12-42-35(29)36(33-9-6-31(38)22-34(30)33)43-17-19-44(20-18-43)37(47)46(24-28-10-13-40-14-11-28)32-7-4-27(23-39)5-8-32/h2-16,21-22,36H,17-20,24-25H2,1H3
InChIKeySOKIJQHLHVUDDT-UHFFFAOYSA-N
MW641.18 g/mol
LogP6.59
Rot. Bonds6

About 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 59122577) has the molecular formula C37H33ClN8O and a molecular weight of 641.18 g/mol. Its IUPAC name is 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID59122577
Molecular FormulaC37H33ClN8O
Molecular Weight641.18 g/mol
Exact Mass640.25
IUPAC Name4-[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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(Cc3ccncc3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C37H33ClN8O/c1-26-41-15-16-45(26)25-30-21-29-3-2-12-42-35(29)36(33-9-6-31(38)22-34(30)33)43-17-19-44(20-18-43)37(47)46(24-28-10-13-40-14-11-28)32-7-4-27(23-39)5-8-32/h2-16,21-22,36H,17-20,24-25H2,1H3
InChIKeySOKIJQHLHVUDDT-UHFFFAOYSA-N
XLogP6.59
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.18
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 59122577) is 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(Cc3ccncc3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is SOKIJQHLHVUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN8O/c1-26-41-15-16-45(26)25-30-21-29-3-2-12-42-35(29)36(33-9-6-31(38)22-34(30)33)43-17-19-44(20-18-43)37(47)46(24-28-10-13-40-14-11-28)32-7-4-27(23-39)5-8-32/h2-16,21-22,36H,17-20,24-25H2,1H3.
What are the key properties of 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 641.18 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 59122577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).