[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C36H45N5O6 — CID 135330449

IUPAC[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C36H45N5O6/c1-22-32(45-2)14-13-30(38-22)24-5-3-23(4-6-24)18-41(33-17-27(15-16-37-33)31-21-46-34(39-31)25-7-8-25)35(43)26-9-11-29(12-10-26)47-36(44)40-19-28(42)20-40/h13-17,21,23-26,28-29,42H,3-12,18-20H2,1-2H3
InChIKeyXIEPBSAPDQGJLM-UHFFFAOYSA-N
MW643.79 g/mol
LogP6.00
Rot. Bonds9

About [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 135330449) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
PubChem CID135330449
Molecular FormulaC36H45N5O6
Molecular Weight643.79 g/mol
Exact Mass643.34
IUPAC Name[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C36H45N5O6/c1-22-32(45-2)14-13-30(38-22)24-5-3-23(4-6-24)18-41(33-17-27(15-16-37-33)31-21-46-34(39-31)25-7-8-25)35(43)26-9-11-29(12-10-26)47-36(44)40-19-28(42)20-40/h13-17,21,23-26,28-29,42H,3-12,18-20H2,1-2H3
InChIKeyXIEPBSAPDQGJLM-UHFFFAOYSA-N
XLogP6.00
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 135330449) is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(O)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C.
What is the InChIKey of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is XIEPBSAPDQGJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-22-32(45-2)14-13-30(38-22)24-5-3-23(4-6-24)18-41(33-17-27(15-16-37-33)31-21-46-34(39-31)25-7-8-25)35(43)26-9-11-29(12-10-26)47-36(44)40-19-28(42)20-40/h13-17,21,23-26,28-29,42H,3-12,18-20H2,1-2H3.
What are the key properties of [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 643.79 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 135330449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).