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

C39H49N5O6 — CID 135330359

IUPAC[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-(oxetan-3-yl)azetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C5COC5)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C39H49N5O6/c1-24-35(47-2)14-13-33(41-24)26-5-3-25(4-6-26)18-44(36-17-29(15-16-40-36)34-23-49-37(42-34)27-7-8-27)38(45)28-9-11-32(12-10-28)50-39(46)43-19-30(20-43)31-21-48-22-31/h13-17,23,25-28,30-32H,3-12,18-22H2,1-2H3
InChIKeyAAVPPBRMEDPZHJ-UHFFFAOYSA-N
MW683.85 g/mol
LogP6.91
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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-1-carboxylate (PubChem CID 135330359) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-1-carboxylate
PubChem CID135330359
Molecular FormulaC39H49N5O6
Molecular Weight683.85 g/mol
Exact Mass683.37
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-(oxetan-3-yl)azetidine-1-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C5COC5)C4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
InChIInChI=1S/C39H49N5O6/c1-24-35(47-2)14-13-33(41-24)26-5-3-25(4-6-26)18-44(36-17-29(15-16-40-36)34-23-49-37(42-34)27-7-8-27)38(45)28-9-11-32(12-10-28)50-39(46)43-19-30(20-43)31-21-48-22-31/h13-17,23,25-28,30-32H,3-12,18-22H2,1-2H3
InChIKeyAAVPPBRMEDPZHJ-UHFFFAOYSA-N
XLogP6.91
TPSA120.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 56.91
H-Bond Donors ≤ 50
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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-1-carboxylate (CID 135330359) is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 3-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(C5COC5)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-(oxetan-3-yl)azetidine-1-carboxylate?
The InChIKey is AAVPPBRMEDPZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-24-35(47-2)14-13-33(41-24)26-5-3-25(4-6-26)18-44(36-17-29(15-16-40-36)34-23-49-37(42-34)27-7-8-27)38(45)28-9-11-32(12-10-28)50-39(46)43-19-30(20-43)31-21-48-22-31/h13-17,23,25-28,30-32H,3-12,18-22H2,1-2H3.
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-(oxetan-3-yl)azetidine-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-(oxetan-3-yl)azetidine-1-carboxylate has a molecular weight of 683.85 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 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-(oxetan-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 135330359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).