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

C39H52N6O5 — CID 142431017

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

[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 142431017) has the molecular formula C39H52N6O5 and a molecular weight of 684.88 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] N-(1-methylpiperidin-4-yl)carbamate.

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] N-(1-methylpiperidin-4-yl)carbamate
• PubChem CID: 142431017
• Molecular Formula: C39H52N6O5
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.40
• IUPAC Name: [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(1-methylpiperidin-4-yl)carbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCN(C)CC4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)nc1C
• InChI: InChI=1S/C39H52N6O5/c1-25-35(48-3)15-14-33(41-25)27-6-4-26(5-7-27)23-45(36-22-30(16-19-40-36)34-24-49-37(43-34)28-8-9-28)38(46)29-10-12-32(13-11-29)50-39(47)42-31-17-20-44(2)21-18-31/h14-16,19,22,24,26-29,31-32H,4-13,17-18,20-21,23H2,1-3H3,(H,42,47)
• InChIKey: URKSCKJIAFOBKM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] N-(1-methylpiperidin-4-yl)carbamate?

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] N-(1-methylpiperidin-4-yl)carbamate (CID 142431017) is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(1-methylpiperidin-4-yl)carbamate.

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] N-(1-methylpiperidin-4-yl)carbamate?

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] N-(1-methylpiperidin-4-yl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCN(C)CC4)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] N-(1-methylpiperidin-4-yl)carbamate?

The InChIKey is URKSCKJIAFOBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O5/c1-25-35(48-3)15-14-33(41-25)27-6-4-26(5-7-27)23-45(36-22-30(16-19-40-36)34-24-49-37(43-34)28-8-9-28)38(46)29-10-12-32(13-11-29)50-39(47)42-31-17-20-44(2)21-18-31/h14-16,19,22,24,26-29,31-32H,4-13,17-18,20-21,23H2,1-3H3,(H,42,47).

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] N-(1-methylpiperidin-4-yl)carbamate?

[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 684.88 g/mol, XLogP of 7.01, 10 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] N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 142431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).