dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C33H43ClN4O11 — CID 139662819

About dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 139662819) has the molecular formula C33H43ClN4O11 and a molecular weight of 707.18 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• PubChem CID: 139662819
• Molecular Formula: C33H43ClN4O11
• Molecular Weight: 707.18 g/mol
• Exact Mass: 706.26
• IUPAC Name: dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• SMILES: COC(=O)C1=C(C)NC(COCCNC(=O)OCCCCNCC(O)COc2ccccc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C33H42N4O11.ClH/c1-22-28(31(39)44-2)29(23-10-9-11-24(18-23)37(42)43)30(32(40)45-3)27(36-22)21-46-17-15-35-33(41)47-16-8-7-14-34-19-25(38)20-48-26-12-5-4-6-13-26;/h4-6,9-13,18,25,29,34,36,38H,7-8,14-17,19-21H2,1-3H3,(H,35,41);1H
• InChIKey: WFTMWRUBEWQJTK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 196.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.18
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The IUPAC name of dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 139662819) is dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

What is the SMILES notation for dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The canonical SMILES for dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(COCCNC(=O)OCCCCNCC(O)COc2ccccc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Cl.

What is the InChIKey of dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The InChIKey is WFTMWRUBEWQJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O11.ClH/c1-22-28(31(39)44-2)29(23-10-9-11-24(18-23)37(42)43)30(32(40)45-3)27(36-22)21-46-17-15-35-33(41)47-16-8-7-14-34-19-25(38)20-48-26-12-5-4-6-13-26;/h4-6,9-13,18,25,29,34,36,38H,7-8,14-17,19-21H2,1-3H3,(H,35,41);1H.

What are the key properties of dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 707.18 g/mol, XLogP of 3.13, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 139662819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).