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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide

C38H41ClN8O3S — CID 59122685

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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(C)(=O)=O)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H41ClN8O3S/c1-27-41-14-17-45(27)26-31-22-30-4-3-13-42-36(30)37(34-10-7-32(39)23-35(31)34)43-18-20-44(21-19-43)38(48)47(33-8-5-28(24-40)6-9-33)25-29-11-15-46(16-12-29)51(2,49)50/h3-10,13-14,17,22-23,29,37H,11-12,15-16,18-21,25-26H2,1-2H3
InChIKeyWMIRXTGUZIANFV-UHFFFAOYSA-N
MW725.32 g/mol
LogP5.67
Rot. Bonds7

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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 59122685) has the molecular formula C38H41ClN8O3S and a molecular weight of 725.32 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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide
PubChem CID59122685
Molecular FormulaC38H41ClN8O3S
Molecular Weight725.32 g/mol
Exact Mass724.27
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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(C)(=O)=O)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H41ClN8O3S/c1-27-41-14-17-45(27)26-31-22-30-4-3-13-42-36(30)37(34-10-7-32(39)23-35(31)34)43-18-20-44(21-19-43)38(48)47(33-8-5-28(24-40)6-9-33)25-29-11-15-46(16-12-29)51(2,49)50/h3-10,13-14,17,22-23,29,37H,11-12,15-16,18-21,25-26H2,1-2H3
InChIKeyWMIRXTGUZIANFV-UHFFFAOYSA-N
XLogP5.67
TPSA118.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.32
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide (CID 59122685) 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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(S(C)(=O)=O)CC3)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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is WMIRXTGUZIANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN8O3S/c1-27-41-14-17-45(27)26-31-22-30-4-3-13-42-36(30)37(34-10-7-32(39)23-35(31)34)43-18-20-44(21-19-43)38(48)47(33-8-5-28(24-40)6-9-33)25-29-11-15-46(16-12-29)51(2,49)50/h3-10,13-14,17,22-23,29,37H,11-12,15-16,18-21,25-26H2,1-2H3.
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-[(1-methylsulfonylpiperidin-4-yl)methyl]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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 725.32 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 59122685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).