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

C39H51N5O5 — CID 135330125

IUPAC[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-propan-2-ylazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C(C)C)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C39H51N5O5/c1-24(2)31-21-43(22-31)39(46)49-32-13-11-29(12-14-32)38(45)44(36-19-30(17-18-40-36)34-23-48-37(42-34)28-9-10-28)20-26-5-7-27(8-6-26)33-15-16-35(47-4)25(3)41-33/h15-19,23-24,26-29,31-32H,5-14,20-22H2,1-4H3
InChIKeyPMEARIPKDIJYHI-UHFFFAOYSA-N
MW669.87 g/mol
LogP7.92
Rot. Bonds10

About [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-propan-2-ylazetidine-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-propan-2-ylazetidine-1-carboxylate (PubChem CID 135330125) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 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-propan-2-ylazetidine-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-propan-2-ylazetidine-1-carboxylate
PubChem CID135330125
Molecular FormulaC39H51N5O5
Molecular Weight669.87 g/mol
Exact Mass669.39
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-propan-2-ylazetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C(C)C)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C39H51N5O5/c1-24(2)31-21-43(22-31)39(46)49-32-13-11-29(12-14-32)38(45)44(36-19-30(17-18-40-36)34-23-48-37(42-34)28-9-10-28)20-26-5-7-27(8-6-26)33-15-16-35(47-4)25(3)41-33/h15-19,23-24,26-29,31-32H,5-14,20-22H2,1-4H3
InChIKeyPMEARIPKDIJYHI-UHFFFAOYSA-N
XLogP7.92
TPSA110.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-propan-2-ylazetidine-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-propan-2-ylazetidine-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-propan-2-ylazetidine-1-carboxylate (CID 135330125) is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-propan-2-ylazetidine-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-propan-2-ylazetidine-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-propan-2-ylazetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C(C)C)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-propan-2-ylazetidine-1-carboxylate?
The InChIKey is PMEARIPKDIJYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-24(2)31-21-43(22-31)39(46)49-32-13-11-29(12-14-32)38(45)44(36-19-30(17-18-40-36)34-23-48-37(42-34)28-9-10-28)20-26-5-7-27(8-6-26)33-15-16-35(47-4)25(3)41-33/h15-19,23-24,26-29,31-32H,5-14,20-22H2,1-4H3.
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-propan-2-ylazetidine-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-propan-2-ylazetidine-1-carboxylate has a molecular weight of 669.87 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-propan-2-ylazetidine-1-carboxylate is sourced from PubChem (CID 135330125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).