(5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate

C27H31ClN2O3 — CID 142756016

About (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate

(5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate (PubChem CID 142756016) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
• PubChem CID: 142756016
• Molecular Formula: C27H31ClN2O3
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.20
• IUPAC Name: (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
• SMILES: Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCC2=CC=CC(C(=O)Cl)C2)cc1
• InChI: InChI=1S/C27H31ClN2O3/c1-16(2)12-23-22(14-29)25(20-10-8-17(3)9-11-20)24(18(4)30-23)27(32)33-15-19-6-5-7-21(13-19)26(28)31/h5-11,16,21H,12-15,29H2,1-4H3
• InChIKey: RVBFDWDYINZHMZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The IUPAC name of (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate (CID 142756016) is (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate.

What is the SMILES notation for (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The canonical SMILES for (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCC2=CC=CC(C(=O)Cl)C2)cc1.

What is the InChIKey of (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

The InChIKey is RVBFDWDYINZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-16(2)12-23-22(14-29)25(20-10-8-17(3)9-11-20)24(18(4)30-23)27(32)33-15-19-6-5-7-21(13-19)26(28)31/h5-11,16,21H,12-15,29H2,1-4H3.

What are the key properties of (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate?

(5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate has a molecular weight of 467.01 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-carbonochloridoylcyclohexa-1,3-dien-1-yl)methyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate is sourced from PubChem (CID 142756016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).