methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

C26H29N3O7 — CID 57165254

IUPACmethyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)C2(CC(=O)OC(C)(C)C)C=CC=N2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O7/c1-15-20(23(31)26(12-7-13-27-26)14-19(30)36-25(3,4)5)22(21(16(2)28-15)24(32)35-6)17-8-10-18(11-9-17)29(33)34/h7-13,21-22H,14H2,1-6H3
InChIKeyIONGZAMVEILQGG-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.90
Rot. Bonds7

About methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 57165254) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID57165254
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Namemethyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)C2(CC(=O)OC(C)(C)C)C=CC=N2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O7/c1-15-20(23(31)26(12-7-13-27-26)14-19(30)36-25(3,4)5)22(21(16(2)28-15)24(32)35-6)17-8-10-18(11-9-17)29(33)34/h7-13,21-22H,14H2,1-6H3
InChIKeyIONGZAMVEILQGG-UHFFFAOYSA-N
XLogP3.90
TPSA137.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
CID 54113969
ditert-butyl (2S)-2-[[(4R)-3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]pentanedioate
CID 54163347
methyl 5-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 54372271
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl (4R,6R,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11879741
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926
methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91203990
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (CID 57165254) is methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)C2(CC(=O)OC(C)(C)C)C=CC=N2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is IONGZAMVEILQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-15-20(23(31)26(12-7-13-27-26)14-19(30)36-25(3,4)5)22(21(16(2)28-15)24(32)35-6)17-8-10-18(11-9-17)29(33)34/h7-13,21-22H,14H2,1-6H3.
What are the key properties of methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrole-2-carbonyl]-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 57165254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).