(1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C32H38ClN5O3 — CID 59122527

IUPAC(1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H38ClN5O3/c1-31(11-5-4-6-12-31)41-30(39)38-16-14-37(15-17-38)29-24-10-9-23(33)19-25(24)26(18-22-8-7-13-35-28(22)29)32(2,40)27-20-34-21-36(27)3/h7-10,13,18-21,29,40H,4-6,11-12,14-17H2,1-3H3/t29-,32-/m0/s1
InChIKeyTWXSHNQCPSUCSH-NYDCQLBNSA-N
MW576.14 g/mol
LogP5.80
Rot. Bonds4

About (1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 59122527) has the molecular formula C32H38ClN5O3 and a molecular weight of 576.14 g/mol. Its IUPAC name is (1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID59122527
Molecular FormulaC32H38ClN5O3
Molecular Weight576.14 g/mol
Exact Mass575.27
IUPAC Name(1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H38ClN5O3/c1-31(11-5-4-6-12-31)41-30(39)38-16-14-37(15-17-38)29-24-10-9-23(33)19-25(24)26(18-22-8-7-13-35-28(22)29)32(2,40)27-20-34-21-36(27)3/h7-10,13,18-21,29,40H,4-6,11-12,14-17H2,1-3H3/t29-,32-/m0/s1
InChIKeyTWXSHNQCPSUCSH-NYDCQLBNSA-N
XLogP5.80
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 59122527) is (1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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@@](C)(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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 TWXSHNQCPSUCSH-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H38ClN5O3/c1-31(11-5-4-6-12-31)41-30(39)38-16-14-37(15-17-38)29-24-10-9-23(33)19-25(24)26(18-22-8-7-13-35-28(22)29)32(2,40)27-20-34-21-36(27)3/h7-10,13,18-21,29,40H,4-6,11-12,14-17H2,1-3H3/t29-,32-/m0/s1.
What are the key properties of (1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 576.14 g/mol, XLogP of 5.80, 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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 59122527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).