2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C27H29N3O6 — CID 139624567

IUPAC2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCN2CC(C)CCc3ccccc32)=C(C)N1
InChIInChI=1S/C27H29N3O6/c1-16-11-12-19-7-4-5-10-22(19)29(14-16)15-36-27(33)24-18(3)28-17(2)23(26(31)32)25(24)20-8-6-9-21(13-20)30(34)35/h4-10,13,16,25,28H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyJPNCRTAKRKRYSR-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.50
Rot. Bonds6

About 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 139624567) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID139624567
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCN2CC(C)CCc3ccccc32)=C(C)N1
InChIInChI=1S/C27H29N3O6/c1-16-11-12-19-7-4-5-10-22(19)29(14-16)15-36-27(33)24-18(3)28-17(2)23(26(31)32)25(24)20-8-6-9-21(13-20)30(34)35/h4-10,13,16,25,28H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyJPNCRTAKRKRYSR-UHFFFAOYSA-N
XLogP4.50
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 139624567) is 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCN2CC(C)CCc3ccccc32)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is JPNCRTAKRKRYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16-11-12-19-7-4-5-10-22(19)29(14-16)15-36-27(33)24-18(3)28-17(2)23(26(31)32)25(24)20-8-6-9-21(13-20)30(34)35/h4-10,13,16,25,28H,11-12,14-15H2,1-3H3,(H,31,32).
What are the key properties of 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[(3-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methoxycarbonyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 139624567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).