tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)

C48H54N2O8 — CID 158769325

IUPACtert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3ccccc3)c2)CC1.CCC1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1.O=C=O.O=C=O
InChIInChI=1S/C24H29NO2.C22H25NO2.2CO2/c1-5-18-17-25(23(26)27-24(2,3)4)15-14-22(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;1-22(2,3)25-21(24)23-14-12-18(13-15-23)20-11-7-10-19(16-20)17-8-5-4-6-9-17;2*2-1-3/h6-13,16H,5,14-15,17H2,1-4H3;4-12,16H,13-15H2,1-3H3;;
InChIKeyIPQYOZHITJXBLD-UHFFFAOYSA-N
MW786.97 g/mol
LogP10.37
Rot. Bonds5

About tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)

tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) (PubChem CID 158769325) has the molecular formula C48H54N2O8 and a molecular weight of 786.97 g/mol. Its IUPAC name is tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide).

Molecular Properties

Compound Nametert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)
PubChem CID158769325
Molecular FormulaC48H54N2O8
Molecular Weight786.97 g/mol
Exact Mass786.39
IUPAC Nametert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3ccccc3)c2)CC1.CCC1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1.O=C=O.O=C=O
InChIInChI=1S/C24H29NO2.C22H25NO2.2CO2/c1-5-18-17-25(23(26)27-24(2,3)4)15-14-22(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;1-22(2,3)25-21(24)23-14-12-18(13-15-23)20-11-7-10-19(16-20)17-8-5-4-6-9-17;2*2-1-3/h6-13,16H,5,14-15,17H2,1-4H3;4-12,16H,13-15H2,1-3H3;;
InChIKeyIPQYOZHITJXBLD-UHFFFAOYSA-N
XLogP10.37
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)?
The IUPAC name of tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) (CID 158769325) is tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide).
What is the SMILES notation for tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)?
The canonical SMILES for tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) is CC(C)(C)OC(=O)N1CC=C(c2cccc(-c3ccccc3)c2)CC1.CCC1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)?
The InChIKey is IPQYOZHITJXBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2.C22H25NO2.2CO2/c1-5-18-17-25(23(26)27-24(2,3)4)15-14-22(18)21-13-9-12-20(16-21)19-10-7-6-8-11-19;1-22(2,3)25-21(24)23-14-12-18(13-15-23)20-11-7-10-19(16-20)17-8-5-4-6-9-17;2*2-1-3/h6-13,16H,5,14-15,17H2,1-4H3;4-12,16H,13-15H2,1-3H3;;.
What are the key properties of tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)?
tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) has a molecular weight of 786.97 g/mol, XLogP of 10.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 158769325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).