4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide

C61H64Cl2N12O4S — CID 159557596

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
SMILESCc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1.Cc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3S(C)(=O)=O)c2)cn1
InChIInChI=1S/C31H33ClN6O3S.C30H31ClN6O/c1-21-17-36(20-34-21)18-22-5-3-7-26(15-22)35-31(39)28-19-37(13-14-38(28)42(2,40)41)30-27-11-10-25(32)16-24(27)9-8-23-6-4-12-33-29(23)30;1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h3-7,10-12,15-17,20,28,30H,8-9,13-14,18-19H2,1-2H3,(H,35,39);2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38)
InChIKeyMGEQLCZFWPOCHD-UHFFFAOYSA-N
MW1132.24 g/mol
LogP8.45
Rot. Bonds11

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide (PubChem CID 159557596) has the molecular formula C61H64Cl2N12O4S and a molecular weight of 1132.24 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
PubChem CID159557596
Molecular FormulaC61H64Cl2N12O4S
Molecular Weight1132.24 g/mol
Exact Mass1130.43
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide
SMILESCc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1.Cc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3S(C)(=O)=O)c2)cn1
InChIInChI=1S/C31H33ClN6O3S.C30H31ClN6O/c1-21-17-36(20-34-21)18-22-5-3-7-26(15-22)35-31(39)28-19-37(13-14-38(28)42(2,40)41)30-27-11-10-25(32)16-24(27)9-8-23-6-4-12-33-29(23)30;1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h3-7,10-12,15-17,20,28,30H,8-9,13-14,18-19H2,1-2H3,(H,35,39);2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38)
InChIKeyMGEQLCZFWPOCHD-UHFFFAOYSA-N
XLogP8.45
TPSA175.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.24
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide (CID 159557596) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide is Cc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3)c2)cn1.Cc1cn(Cc2cccc(NC(=O)C3CN(C4c5ccc(Cl)cc5CCc5cccnc54)CCN3S(C)(=O)=O)c2)cn1.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
The InChIKey is MGEQLCZFWPOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3S.C30H31ClN6O/c1-21-17-36(20-34-21)18-22-5-3-7-26(15-22)35-31(39)28-19-37(13-14-38(28)42(2,40)41)30-27-11-10-25(32)16-24(27)9-8-23-6-4-12-33-29(23)30;1-20-16-36(19-34-20)17-21-4-2-6-25(14-21)35-30(38)27-18-37(13-12-32-27)29-26-10-9-24(31)15-23(26)8-7-22-5-3-11-33-28(22)29/h3-7,10-12,15-17,20,28,30H,8-9,13-14,18-19H2,1-2H3,(H,35,39);2-6,9-11,14-16,19,27,29,32H,7-8,12-13,17-18H2,1H3,(H,35,38).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 1132.24 g/mol, XLogP of 8.45, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]-1-methylsulfonylpiperazine-2-carboxamide;4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 159557596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).