tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33N3O5 — CID 175959321

IUPACtert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3cccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3)C2=O)cc1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(34)29-15-12-21(13-16-29)22-6-5-7-23(18-22)30-17-14-25(32)31(26(30)33)19-20-8-10-24(35-4)11-9-20/h5-12,18H,13-17,19H2,1-4H3
InChIKeyIHGYDWSPJTXIGO-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175959321) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175959321
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nametert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3cccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3)C2=O)cc1
InChIInChI=1S/C28H33N3O5/c1-28(2,3)36-27(34)29-15-12-21(13-16-29)22-6-5-7-23(18-22)30-17-14-25(32)31(26(30)33)19-20-8-10-24(35-4)11-9-20/h5-12,18H,13-17,19H2,1-4H3
InChIKeyIHGYDWSPJTXIGO-UHFFFAOYSA-N
XLogP5.08
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177364739
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 164567779
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-8-methylimidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 163400327
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-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 176890550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175959321) is tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(CN2C(=O)CCN(c3cccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IHGYDWSPJTXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-28(2,3)36-27(34)29-15-12-21(13-16-29)22-6-5-7-23(18-22)30-17-14-25(32)31(26(30)33)19-20-8-10-24(35-4)11-9-20/h5-12,18H,13-17,19H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175959321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).