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

C30H36N4O3 — CID 121438771

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

[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121438771) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• PubChem CID: 121438771
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)N)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C30H36N4O3/c1-30(2,31)23-13-11-22(12-14-23)28-26(21-7-5-4-6-8-21)18-24(19-32-28)33-27(35)17-20-9-15-25(16-10-20)34(3)29(36)37/h4-8,11-14,18-20,25H,9-10,15-17,31H2,1-3H3,(H,33,35)(H,36,37)
• InChIKey: QIWJEJHIINMMTG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121438771) is [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

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

The canonical SMILES for [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)N)cc3)c(-c3ccccc3)c2)CC1.

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

The InChIKey is QIWJEJHIINMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-30(2,31)23-13-11-22(12-14-23)28-26(21-7-5-4-6-8-21)18-24(19-32-28)33-27(35)17-20-9-15-25(16-10-20)34(3)29(36)37/h4-8,11-14,18-20,25H,9-10,15-17,31H2,1-3H3,(H,33,35)(H,36,37).

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

[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 500.64 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121438771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).