Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate

C₃₃H₄₀N₄O₃ — CID 156628698

About Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate

Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 156628698) has the molecular formula C₃₃H₄₀N₄O₃ and a molecular weight of 540.71 g/mol. Its IUPAC name is methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
• PubChem CID: 156628698
• Molecular Formula: C₃₃H₄₀N₄O₃
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C1CCC(C(C)(C=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C33H40N4O3/c1-32(22-38,25-14-16-28(17-15-25)37(2)31(39)40-3)36-27-20-29(23-8-5-4-6-9-23)30(35-21-27)24-10-12-26(13-11-24)33(34)18-7-19-33/h4-6,8-13,20-22,25,28,36H,7,14-19,34H2,1-3H3
• InChIKey: CTPIEDXBULCZGO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?

The IUPAC name of Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate (CID 156628698) is methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate is COC(=O)N(C)C1CCC(C(C)(C=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?

The InChIKey is CTPIEDXBULCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-32(22-38,25-14-16-28(17-15-25)37(2)31(39)40-3)36-27-20-29(23-8-5-4-6-9-23)30(35-21-27)24-10-12-26(13-11-24)33(34)18-7-19-33/h4-6,8-13,20-22,25,28,36H,7,14-19,34H2,1-3H3.

What are the key properties of Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?

Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 540.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 156628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156628698 — identifiers, structure, computed properties (public domain)

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