propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate

C32H39ClN6O4 — CID 11456241

IUPACpropan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate
SMILESCOC(C)(C)C(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-20(2)43-31(41)39-14-12-38(13-15-39)29-23-10-9-22(33)17-24(23)25(16-21-8-7-11-35-27(21)29)28(26-18-34-19-37(26)5)36-30(40)32(3,4)42-6/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)/t28-,29+/m1/s1
InChIKeyZHUIIFOWGWTEQC-WDYNHAJCSA-N
MW607.16 g/mol
LogP4.86
Rot. Bonds7

About propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate

propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate (PubChem CID 11456241) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate
PubChem CID11456241
Molecular FormulaC32H39ClN6O4
Molecular Weight607.16 g/mol
Exact Mass606.27
IUPAC Namepropan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate
SMILESCOC(C)(C)C(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-20(2)43-31(41)39-14-12-38(13-15-39)29-23-10-9-22(33)17-24(23)25(16-21-8-7-11-35-27(21)29)28(26-18-34-19-37(26)5)36-30(40)32(3,4)42-6/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)/t28-,29+/m1/s1
InChIKeyZHUIIFOWGWTEQC-WDYNHAJCSA-N
XLogP4.86
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.16
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate (CID 11456241) is propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate is COC(C)(C)C(=O)N[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate?
The InChIKey is ZHUIIFOWGWTEQC-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-20(2)43-31(41)39-14-12-38(13-15-39)29-23-10-9-22(33)17-24(23)25(16-21-8-7-11-35-27(21)29)28(26-18-34-19-37(26)5)36-30(40)32(3,4)42-6/h7-11,16-20,28-29H,12-15H2,1-6H3,(H,36,40)/t28-,29+/m1/s1.
What are the key properties of propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate?
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate has a molecular weight of 607.16 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(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]piperazine-1-carboxylate is sourced from PubChem (CID 11456241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).