[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C38H44N4O6 — CID 135330293

IUPAC[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N
InChIInChI=1S/C38H44N4O6/c1-46-35-16-13-28(17-30(35)19-39)25-7-5-24(6-8-25)20-42(31-4-2-3-29(18-31)34-23-47-36(40-34)26-9-10-26)37(44)27-11-14-33(15-12-27)48-38(45)41-21-32(43)22-41/h2-4,13,16-18,23-27,32-33,43H,5-12,14-15,20-22H2,1H3
InChIKeyKWTDIVVPPQTURS-UHFFFAOYSA-N
MW652.79 g/mol
LogP6.78
Rot. Bonds9

About [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 135330293) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
PubChem CID135330293
Molecular FormulaC38H44N4O6
Molecular Weight652.79 g/mol
Exact Mass652.33
IUPAC Name[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N
InChIInChI=1S/C38H44N4O6/c1-46-35-16-13-28(17-30(35)19-39)25-7-5-24(6-8-25)20-42(31-4-2-3-29(18-31)34-23-47-36(40-34)26-9-10-26)37(44)27-11-14-33(15-12-27)48-38(45)41-21-32(43)22-41/h2-4,13,16-18,23-27,32-33,43H,5-12,14-15,20-22H2,1H3
InChIKeyKWTDIVVPPQTURS-UHFFFAOYSA-N
XLogP6.78
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 135330293) is [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cccc(-c4coc(C5CC5)n4)c3)CC2)cc1C#N.
What is the InChIKey of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is KWTDIVVPPQTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-46-35-16-13-28(17-30(35)19-39)25-7-5-24(6-8-25)20-42(31-4-2-3-29(18-31)34-23-47-36(40-34)26-9-10-26)37(44)27-11-14-33(15-12-27)48-38(45)41-21-32(43)22-41/h2-4,13,16-18,23-27,32-33,43H,5-12,14-15,20-22H2,1H3.
What are the key properties of [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 135330293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).