1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

C29H32ClN3O6 — CID 70396962

IUPAC1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CC1CC1CCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O6/c1-17-25(28(34)35)27(21-5-4-6-24(14-21)33(38)39)26(29(36)37)18(2)32(17)16-22-13-20(22)11-12-31(3)15-19-7-9-23(30)10-8-19/h4-10,14,20,22,27H,11-13,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyURZWUGDTCGGDOD-UHFFFAOYSA-N
MW554.04 g/mol
LogP5.52
Rot. Bonds11

About 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 70396962) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID70396962
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC Name1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CC1CC1CCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O6/c1-17-25(28(34)35)27(21-5-4-6-24(14-21)33(38)39)26(29(36)37)18(2)32(17)16-22-13-20(22)11-12-31(3)15-19-7-9-23(30)10-8-19/h4-10,14,20,22,27H,11-13,15-16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyURZWUGDTCGGDOD-UHFFFAOYSA-N
XLogP5.52
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 70396962) is 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CC1CC1CCN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is URZWUGDTCGGDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-17-25(28(34)35)27(21-5-4-6-24(14-21)33(38)39)26(29(36)37)18(2)32(17)16-22-13-20(22)11-12-31(3)15-19-7-9-23(30)10-8-19/h4-10,14,20,22,27H,11-13,15-16H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 554.04 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopropyl]methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).