[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate

C38H53N7O4 — CID 135330355

About [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate

[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate (PubChem CID 135330355) has the molecular formula C38H53N7O4 and a molecular weight of 671.89 g/mol. Its IUPAC name is [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate
• PubChem CID: 135330355
• Molecular Formula: C38H53N7O4
• Molecular Weight: 671.89 g/mol
• Exact Mass: 671.42
• IUPAC Name: [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(N(C)C)C4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C
• InChI: InChI=1S/C38H53N7O4/c1-25(2)45-22-31(20-40-45)30-17-18-39-36(19-30)44(21-27-7-9-28(10-8-27)34-15-16-35(48-6)26(3)41-34)37(46)29-11-13-33(14-12-29)49-38(47)43-23-32(24-43)42(4)5/h15-20,22,25,27-29,32-33H,7-14,21,23-24H2,1-6H3
• InChIKey: LAGHCOHUWLPWLD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 105.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?

The IUPAC name of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate (CID 135330355) is [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)N4CC(N(C)C)C4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C.

What is the InChIKey of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?

The InChIKey is LAGHCOHUWLPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O4/c1-25(2)45-22-31(20-40-45)30-17-18-39-36(19-30)44(21-27-7-9-28(10-8-27)34-15-16-35(48-6)26(3)41-34)37(46)29-11-13-33(14-12-29)49-38(47)43-23-32(24-43)42(4)5/h15-20,22,25,27-29,32-33H,7-14,21,23-24H2,1-6H3.

What are the key properties of [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate?

[4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate has a molecular weight of 671.89 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-(dimethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 135330355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).