(1-methylcyclohexyl) 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

C31H36ClN5O3 — CID 46232104

IUPAC(1-methylcyclohexyl) 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)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H36ClN5O3/c1-31(10-4-3-5-11-31)40-30(39)37-15-13-36(14-16-37)28-23-9-8-22(32)18-24(23)25(17-21-7-6-12-34-27(21)28)29(38)26-19-33-20-35(26)2/h6-9,12,17-20,28-29,38H,3-5,10-11,13-16H2,1-2H3/t28-,29+/m0/s1
InChIKeyBHCPOFXOOLQQTC-URLMMPGGSA-N
MW562.11 g/mol
LogP5.62
Rot. Bonds4

About (1-methylcyclohexyl) 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

(1-methylcyclohexyl) 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 46232104) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is (1-methylcyclohexyl) 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 Name(1-methylcyclohexyl) 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 CID46232104
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name(1-methylcyclohexyl) 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)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H36ClN5O3/c1-31(10-4-3-5-11-31)40-30(39)37-15-13-36(14-16-37)28-23-9-8-22(32)18-24(23)25(17-21-7-6-12-34-27(21)28)29(38)26-19-33-20-35(26)2/h6-9,12,17-20,28-29,38H,3-5,10-11,13-16H2,1-2H3/t28-,29+/m0/s1
InChIKeyBHCPOFXOOLQQTC-URLMMPGGSA-N
XLogP5.62
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclohexyl) 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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 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 (1-methylcyclohexyl) 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 46232104) is (1-methylcyclohexyl) 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 (1-methylcyclohexyl) 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 (1-methylcyclohexyl) 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)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of (1-methylcyclohexyl) 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 BHCPOFXOOLQQTC-URLMMPGGSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-31(10-4-3-5-11-31)40-30(39)37-15-13-36(14-16-37)28-23-9-8-22(32)18-24(23)25(17-21-7-6-12-34-27(21)28)29(38)26-19-33-20-35(26)2/h6-9,12,17-20,28-29,38H,3-5,10-11,13-16H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of (1-methylcyclohexyl) 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?
(1-methylcyclohexyl) 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 562.11 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 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 46232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).