[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

C31H38N4O4 — CID 121439054

About [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121439054) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• PubChem CID: 121439054
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• SMILES: COc1cc(-c2ncc(NC(=O)CC3CCC(N(C)C(=O)O)CC3)cc2-c2ccccc2)ccc1C(C)(C)N
• InChI: InChI=1S/C31H38N4O4/c1-31(2,32)26-15-12-22(17-27(26)39-4)29-25(21-8-6-5-7-9-21)18-23(19-33-29)34-28(36)16-20-10-13-24(14-11-20)35(3)30(37)38/h5-9,12,15,17-20,24H,10-11,13-14,16,32H2,1-4H3,(H,34,36)(H,37,38)
• InChIKey: BMDHWTPFDWQYEX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The IUPAC name of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121439054) is [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

What is the SMILES notation for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The canonical SMILES for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is COc1cc(-c2ncc(NC(=O)CC3CCC(N(C)C(=O)O)CC3)cc2-c2ccccc2)ccc1C(C)(C)N.

What is the InChIKey of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

The InChIKey is BMDHWTPFDWQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2,32)26-15-12-22(17-27(26)39-4)29-25(21-8-6-5-7-9-21)18-23(19-33-29)34-28(36)16-20-10-13-24(14-11-20)35(3)30(37)38/h5-9,12,15,17-20,24H,10-11,13-14,16,32H2,1-4H3,(H,34,36)(H,37,38).

What are the key properties of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?

[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 530.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121439054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).