dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C34H45N3O9 — CID 54164736

About dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54164736) has the molecular formula C34H45N3O9 and a molecular weight of 639.75 g/mol. Its IUPAC name is dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54164736
• Molecular Formula: C34H45N3O9
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.32
• IUPAC Name: dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=NC(C)=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2)C1C(=O)OC(C)C
• InChI: InChI=1S/C34H45N3O9/c1-21(2)45-33(39)30-23(5)36-24(6)31(34(40)46-22(3)4)32(30)28-18-25(37(41)42)14-15-29(28)43-17-11-10-16-35-19-26(38)20-44-27-12-8-7-9-13-27/h7-9,12-15,18,21-22,26,30,32,35,38H,10-11,16-17,19-20H2,1-6H3
• InChIKey: OQVSYCLTMLTVRE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 158.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54164736) is dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2)C1C(=O)OC(C)C.

What is the InChIKey of dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OQVSYCLTMLTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O9/c1-21(2)45-33(39)30-23(5)36-24(6)31(34(40)46-22(3)4)32(30)28-18-25(37(41)42)14-15-29(28)43-17-11-10-16-35-19-26(38)20-44-27-12-8-7-9-13-27/h7-9,12-15,18,21-22,26,30,32,35,38H,10-11,16-17,19-20H2,1-6H3.

What are the key properties of dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 639.75 g/mol, XLogP of 5.13, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54164736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).