cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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

C30H34ClN5O3 — CID 46232103

IUPACcyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H34ClN5O3/c1-34-19-32-18-26(34)29(37)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)35-12-14-36(15-13-35)30(38)39-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,37H,2-4,7-8,12-15H2,1H3/t28-,29+/m0/s1
InChIKeyUXCXRMNDCCIXCD-URLMMPGGSA-N
MW548.09 g/mol
LogP5.23
Rot. Bonds4

About cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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

cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 46232103) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 Namecyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 CID46232103
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Namecyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H34ClN5O3/c1-34-19-32-18-26(34)29(37)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)35-12-14-36(15-13-35)30(38)39-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,37H,2-4,7-8,12-15H2,1H3/t28-,29+/m0/s1
InChIKeyUXCXRMNDCCIXCD-URLMMPGGSA-N
XLogP5.23
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 46232103) is cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 UXCXRMNDCCIXCD-URLMMPGGSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-34-19-32-18-26(34)29(37)25-16-20-6-5-11-33-27(20)28(23-10-9-21(31)17-24(23)25)35-12-14-36(15-13-35)30(38)39-22-7-3-2-4-8-22/h5-6,9-11,16-19,22,28-29,37H,2-4,7-8,12-15H2,1H3/t28-,29+/m0/s1.
What are the key properties of cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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?
cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 548.09 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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 46232103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).