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

C29H35N3O5 — CID 177364739

IUPACtert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C29H35N3O5/c1-20-18-23(22-12-15-30(16-13-22)28(35)37-29(2,3)4)8-11-25(20)31-17-14-26(33)32(27(31)34)19-21-6-9-24(36-5)10-7-21/h6-12,18H,13-17,19H2,1-5H3
InChIKeyYKLRYEKLWZWZMM-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.39
Rot. Bonds5

About 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

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 (PubChem CID 177364739) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177364739
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nametert-butyl 4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C29H35N3O5/c1-20-18-23(22-12-15-30(16-13-22)28(35)37-29(2,3)4)8-11-25(20)31-17-14-26(33)32(27(31)34)19-21-6-9-24(36-5)10-7-21/h6-12,18H,13-17,19H2,1-5H3
InChIKeyYKLRYEKLWZWZMM-UHFFFAOYSA-N
XLogP5.39
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
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-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364678
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[4-methyl-3-(2-methylbutyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144701462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)CCN(c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3C)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is YKLRYEKLWZWZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-20-18-23(22-12-15-30(16-13-22)28(35)37-29(2,3)4)8-11-25(20)31-17-14-26(33)32(27(31)34)19-21-6-9-24(36-5)10-7-21/h6-12,18H,13-17,19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 505.62 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177364739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).