[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone

C32H43N5O4 — CID 91094498

IUPAC[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone
SMILESCOCC1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cc(OC)ccc2C)c1-c1ccccc1
InChIInChI=1S/C32H43N5O4/c1-23-12-13-26(41-3)19-27(23)34-16-14-25-20-33-17-18-36(25)31(38)29-30(24-9-5-4-6-10-24)37(22-35-29)28-11-7-8-15-32(28,39)21-40-2/h4-6,9-10,12-13,19,22,25,28,33-34,39H,7-8,11,14-18,20-21H2,1-3H3/t25-,28-,32?/m1/s1
InChIKeyZMIGFRIXGUGXJQ-OHCGPUKPSA-N
MW561.73 g/mol
LogP4.28
Rot. Bonds10

About [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone

[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone (PubChem CID 91094498) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone
PubChem CID91094498
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Name[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone
SMILESCOCC1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cc(OC)ccc2C)c1-c1ccccc1
InChIInChI=1S/C32H43N5O4/c1-23-12-13-26(41-3)19-27(23)34-16-14-25-20-33-17-18-36(25)31(38)29-30(24-9-5-4-6-10-24)37(22-35-29)28-11-7-8-15-32(28,39)21-40-2/h4-6,9-10,12-13,19,22,25,28,33-34,39H,7-8,11,14-18,20-21H2,1-3H3/t25-,28-,32?/m1/s1
InChIKeyZMIGFRIXGUGXJQ-OHCGPUKPSA-N
XLogP4.28
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone (CID 91094498) is [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone is COCC1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCNc2cc(OC)ccc2C)c1-c1ccccc1.
What is the InChIKey of [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone?
The InChIKey is ZMIGFRIXGUGXJQ-OHCGPUKPSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-23-12-13-26(41-3)19-27(23)34-16-14-25-20-33-17-18-36(25)31(38)29-30(24-9-5-4-6-10-24)37(22-35-29)28-11-7-8-15-32(28,39)21-40-2/h4-6,9-10,12-13,19,22,25,28,33-34,39H,7-8,11,14-18,20-21H2,1-3H3/t25-,28-,32?/m1/s1.
What are the key properties of [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone?
[1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone has a molecular weight of 561.73 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(5-methoxy-2-methylanilino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91094498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).