4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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

C31H28ClN7O — CID 46231896

IUPAC4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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
SMILESCn1cncc1CC1=Cc2cccnc2[C@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H28ClN7O/c1-37-20-34-19-26(37)16-23-15-22-3-2-10-35-29(22)30(27-9-6-24(32)17-28(23)27)38-11-13-39(14-12-38)31(40)36-25-7-4-21(18-33)5-8-25/h2-10,15,17,19-20,30H,11-14,16H2,1H3,(H,36,40)/t30-/m1/s1
InChIKeyZSYJYYUVPLVWFO-SSEXGKCCSA-N
MW550.07 g/mol
LogP5.38
Rot. Bonds4

About 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 46231896) has the molecular formula C31H28ClN7O and a molecular weight of 550.07 g/mol. Its IUPAC name is 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 CID46231896
Molecular FormulaC31H28ClN7O
Molecular Weight550.07 g/mol
Exact Mass549.20
IUPAC Name4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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
SMILESCn1cncc1CC1=Cc2cccnc2[C@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H28ClN7O/c1-37-20-34-19-26(37)16-23-15-22-3-2-10-35-29(22)30(27-9-6-24(32)17-28(23)27)38-11-13-39(14-12-38)31(40)36-25-7-4-21(18-33)5-8-25/h2-10,15,17,19-20,30H,11-14,16H2,1H3,(H,36,40)/t30-/m1/s1
InChIKeyZSYJYYUVPLVWFO-SSEXGKCCSA-N
XLogP5.38
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 46231896) is 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 Cn1cncc1CC1=Cc2cccnc2[C@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 ZSYJYYUVPLVWFO-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H28ClN7O/c1-37-20-34-19-26(37)16-23-15-22-3-2-10-35-29(22)30(27-9-6-24(32)17-28(23)27)38-11-13-39(14-12-38)31(40)36-25-7-4-21(18-33)5-8-25/h2-10,15,17,19-20,30H,11-14,16H2,1H3,(H,36,40)/t30-/m1/s1.
What are the key properties of 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 550.07 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-13-chloro-10-[(3-methylimidazol-4-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 46231896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).