dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate

C31H36N2O9 — CID 168649756

IUPACdimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C31H36N2O9/c1-18(2)42-30(36)25-20(4)32-19(3)24(29(35)41-16-15-38-5)26(25)21-11-10-12-22(17-21)33-14-9-8-13-23(28(34)39-6)27(33)31(37)40-7/h8-14,17-18,26,32H,15-16H2,1-7H3
InChIKeyILKLYASUZGGGKX-UHFFFAOYSA-N
MW580.63 g/mol
LogP3.55
Rot. Bonds10

About dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649756) has the molecular formula C31H36N2O9 and a molecular weight of 580.63 g/mol. Its IUPAC name is dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168649756
Molecular FormulaC31H36N2O9
Molecular Weight580.63 g/mol
Exact Mass580.24
IUPAC Namedimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C31H36N2O9/c1-18(2)42-30(36)25-20(4)32-19(3)24(29(35)41-16-15-38-5)26(25)21-11-10-12-22(17-21)33-14-9-8-13-23(28(34)39-6)27(33)31(37)40-7/h8-14,17-18,26,32H,15-16H2,1-7H3
InChIKeyILKLYASUZGGGKX-UHFFFAOYSA-N
XLogP3.55
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644901
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168646446
N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
CID 163122967
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 168594649
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate (CID 168649756) is dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ILKLYASUZGGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O9/c1-18(2)42-30(36)25-20(4)32-19(3)24(29(35)41-16-15-38-5)26(25)21-11-10-12-22(17-21)33-14-9-8-13-23(28(34)39-6)27(33)31(37)40-7/h8-14,17-18,26,32H,15-16H2,1-7H3.
What are the key properties of dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 580.63 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).