[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

C31H39N5O5 — CID 68985762

IUPAC[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESCOc1cc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)ccc1C
InChIInChI=1S/C31H39N5O5/c1-21-12-13-24(18-27(21)40-2)41-17-14-23-19-32-15-16-35(23)30(37)28-29(22-8-4-3-5-9-22)36(20-33-28)26-11-7-6-10-25(26)34-31(38)39/h3-5,8-9,12-13,18,20,23,25-26,32,34H,6-7,10-11,14-17,19H2,1-2H3,(H,38,39)/t23-,25+,26+/m1/s1
InChIKeyIWYBBSZKEVEGJU-AFESJLNVSA-N
MW561.68 g/mol
LogP4.50
Rot. Bonds9

About [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 68985762) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
PubChem CID68985762
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
SMILESCOc1cc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)ccc1C
InChIInChI=1S/C31H39N5O5/c1-21-12-13-24(18-27(21)40-2)41-17-14-23-19-32-15-16-35(23)30(37)28-29(22-8-4-3-5-9-22)36(20-33-28)26-11-7-6-10-25(26)34-31(38)39/h3-5,8-9,12-13,18,20,23,25-26,32,34H,6-7,10-11,14-17,19H2,1-2H3,(H,38,39)/t23-,25+,26+/m1/s1
InChIKeyIWYBBSZKEVEGJU-AFESJLNVSA-N
XLogP4.50
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (CID 68985762) is [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is COc1cc(OCC[C@@H]2CNCCN2C(=O)c2ncn([C@H]3CCCC[C@@H]3NC(=O)O)c2-c2ccccc2)ccc1C.
What is the InChIKey of [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
The InChIKey is IWYBBSZKEVEGJU-AFESJLNVSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-21-12-13-24(18-27(21)40-2)41-17-14-23-19-32-15-16-35(23)30(37)28-29(22-8-4-3-5-9-22)36(20-33-28)26-11-7-6-10-25(26)34-31(38)39/h3-5,8-9,12-13,18,20,23,25-26,32,34H,6-7,10-11,14-17,19H2,1-2H3,(H,38,39)/t23-,25+,26+/m1/s1.
What are the key properties of [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?
[(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 561.68 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[4-[(2R)-2-[2-(3-methoxy-4-methylphenoxy)ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68985762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).