5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride

C29H36ClN3O7 — CID 21154319

About 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride

5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride (PubChem CID 21154319) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride
• PubChem CID: 21154319
• Molecular Formula: C29H36ClN3O7
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(CC2CC2)CN(C)Cc2ccccc2)=C(C)N1.Cl.O
• InChI: InChI=1S/C29H33N3O6.ClH.H2O/c1-18-25(28(33)34)27(22-10-7-11-23(15-22)32(36)37)26(19(2)30-18)29(35)38-24(14-20-12-13-20)17-31(3)16-21-8-5-4-6-9-21;;/h4-11,15,20,24,27,30H,12-14,16-17H2,1-3H3,(H,33,34);1H;1H2
• InChIKey: REKWYIHMAAPKMJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride?

The IUPAC name of 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride (CID 21154319) is 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride.

What is the SMILES notation for 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride?

The canonical SMILES for 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(CC2CC2)CN(C)Cc2ccccc2)=C(C)N1.Cl.O.

What is the InChIKey of 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride?

The InChIKey is REKWYIHMAAPKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6.ClH.H2O/c1-18-25(28(33)34)27(22-10-7-11-23(15-22)32(36)37)26(19(2)30-18)29(35)38-24(14-20-12-13-20)17-31(3)16-21-8-5-4-6-9-21;;/h4-11,15,20,24,27,30H,12-14,16-17H2,1-3H3,(H,33,34);1H;1H2.

What are the key properties of 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride?

5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride has a molecular weight of 574.07 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[benzyl(methyl)amino]-3-cyclopropylpropan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 21154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).