benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone

C48H50N4O4 — CID 123248266

IUPACbenzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(C(=O)OCc2ccccc2)CC1.CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CNCC1
InChIInChI=1S/C28H28N2O3.C20H22N2O/c1-20-13-15-30(28(32)33-19-23-6-4-3-5-7-23)18-26(20)24-10-8-22(9-11-24)16-27(31)25-12-14-29-17-21(25)2;1-14-7-9-22-13-19(14)17-5-3-16(4-6-17)11-20(23)18-8-10-21-12-15(18)2/h3-12,14,17H,13,15-16,18-19H2,1-2H3;3-6,8,10,12,22H,7,9,11,13H2,1-2H3
InChIKeyRIQGDTMQTUSBRV-UHFFFAOYSA-N
MW746.95 g/mol
LogP9.21
Rot. Bonds10

About benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone

benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone (PubChem CID 123248266) has the molecular formula C48H50N4O4 and a molecular weight of 746.95 g/mol. Its IUPAC name is benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone.

Molecular Properties

Compound Namebenzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone
PubChem CID123248266
Molecular FormulaC48H50N4O4
Molecular Weight746.95 g/mol
Exact Mass746.38
IUPAC Namebenzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(C(=O)OCc2ccccc2)CC1.CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CNCC1
InChIInChI=1S/C28H28N2O3.C20H22N2O/c1-20-13-15-30(28(32)33-19-23-6-4-3-5-7-23)18-26(20)24-10-8-22(9-11-24)16-27(31)25-12-14-29-17-21(25)2;1-14-7-9-22-13-19(14)17-5-3-16(4-6-17)11-20(23)18-8-10-21-12-15(18)2/h3-12,14,17H,13,15-16,18-19H2,1-2H3;3-6,8,10,12,22H,7,9,11,13H2,1-2H3
InChIKeyRIQGDTMQTUSBRV-UHFFFAOYSA-N
XLogP9.21
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone?
The IUPAC name of benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone (CID 123248266) is benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone.
What is the SMILES notation for benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone?
The canonical SMILES for benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone is CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CN(C(=O)OCc2ccccc2)CC1.CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)CNCC1.
What is the InChIKey of benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone?
The InChIKey is RIQGDTMQTUSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3.C20H22N2O/c1-20-13-15-30(28(32)33-19-23-6-4-3-5-7-23)18-26(20)24-10-8-22(9-11-24)16-27(31)25-12-14-29-17-21(25)2;1-14-7-9-22-13-19(14)17-5-3-16(4-6-17)11-20(23)18-8-10-21-12-15(18)2/h3-12,14,17H,13,15-16,18-19H2,1-2H3;3-6,8,10,12,22H,7,9,11,13H2,1-2H3.
What are the key properties of benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone?
benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone has a molecular weight of 746.95 g/mol, XLogP of 9.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-[4-[2-(3-methyl-4-pyridinyl)-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3-methyl-4-pyridinyl)-2-[4-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)phenyl]ethanone is sourced from PubChem (CID 123248266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).