3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

About 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 66576688) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name	3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID	66576688
Molecular Formula	C25H28N4O6S
Molecular Weight	512.59 g/mol
Exact Mass	512.17
IUPAC Name	3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@]2(C)CCN(Cc3nccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChI	InChI=1S/C25H28N4O6S/c1-15-20(23(30)34-4)22(17-6-5-7-18(12-17)29(32)33)21(16(2)27-15)24(31)35-25(3)8-10-28(14-25)13-19-26-9-11-36-19/h5-7,9,11-12,22,27H,8,10,13-14H2,1-4H3/t22-,25+/m0/s1
InChIKey	IRYYBLVABSEZSR-WIOPSUGQSA-N
XLogP	3.67
TPSA	123.90 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 66576688) is 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@]2(C)CCN(Cc3nccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is IRYYBLVABSEZSR-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-15-20(23(30)34-4)22(17-6-5-7-18(12-17)29(32)33)21(16(2)27-15)24(31)35-25(3)8-10-28(14-25)13-19-26-9-11-36-19/h5-7,9,11-12,22,27H,8,10,13-14H2,1-4H3/t22-,25+/m0/s1.

What are the key properties of 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 512.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[(3R)-3-methyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 66576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).