ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate

C29H35N3O5 — CID 153401165

IUPACethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate
SMILESCC.COC(=O)c1cncc(-c2ccc(OCC3(C)CC(=O)N(Cc4ccc(OC)cc4)C3)c(C)c2)n1
InChIInChI=1S/C27H29N3O5.C2H6/c1-18-11-20(22-13-28-14-23(29-22)26(32)34-4)7-10-24(18)35-17-27(2)12-25(31)30(16-27)15-19-5-8-21(33-3)9-6-19;1-2/h5-11,13-14H,12,15-17H2,1-4H3;1-2H3
InChIKeyFLQQCCGRYKQRIC-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.09
Rot. Bonds8

About ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate

ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate (PubChem CID 153401165) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate
PubChem CID153401165
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nameethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate
SMILESCC.COC(=O)c1cncc(-c2ccc(OCC3(C)CC(=O)N(Cc4ccc(OC)cc4)C3)c(C)c2)n1
InChIInChI=1S/C27H29N3O5.C2H6/c1-18-11-20(22-13-28-14-23(29-22)26(32)34-4)7-10-24(18)35-17-27(2)12-25(31)30(16-27)15-19-5-8-21(33-3)9-6-19;1-2/h5-11,13-14H,12,15-17H2,1-4H3;1-2H3
InChIKeyFLQQCCGRYKQRIC-UHFFFAOYSA-N
XLogP5.09
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl 6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 146347015
6-[4-[[(2S)-1-acetyl-2-methylpyrrolidin-2-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylic acid
CID 146346942
methyl 6-(3-methoxyphenyl)pyrazine-2-carboxylate
CID 167450731
6-[3-methyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazin-2-amine
CID 166071613
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
methyl 2-chloro-6-(4-methoxy-3-methylphenyl)pyrimidine-4-carboxylate
CID 39401121
methyl 6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 167450862
methyl 5-(4-methoxyphenyl)pyrazine-2-carboxylate
CID 91754327
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 166099459
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate?
The IUPAC name of ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate (CID 153401165) is ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate?
The canonical SMILES for ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate is CC.COC(=O)c1cncc(-c2ccc(OCC3(C)CC(=O)N(Cc4ccc(OC)cc4)C3)c(C)c2)n1.
What is the InChIKey of ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate?
The InChIKey is FLQQCCGRYKQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C2H6/c1-18-11-20(22-13-28-14-23(29-22)26(32)34-4)7-10-24(18)35-17-27(2)12-25(31)30(16-27)15-19-5-8-21(33-3)9-6-19;1-2/h5-11,13-14H,12,15-17H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate?
ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[4-[[1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidin-3-yl]methoxy]-3-methylphenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 153401165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).