ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H29NO5 — CID 142038705

IUPACethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC.COC(=O)C1Cc2ccc(OC)cc2CN1C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C18H23NO5.C2H6/c1-18(2,3)15(20)16(21)19-10-12-8-13(23-4)7-6-11(12)9-14(19)17(22)24-5;1-2/h6-8,14H,9-10H2,1-5H3;1-2H3
InChIKeyGZVPXJRMVOCSSL-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.76
Rot. Bonds3

About ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 142038705) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID142038705
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCC.COC(=O)C1Cc2ccc(OC)cc2CN1C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C18H23NO5.C2H6/c1-18(2,3)15(20)16(21)19-10-12-8-13(23-4)7-6-11(12)9-14(19)17(22)24-5;1-2/h6-8,14H,9-10H2,1-5H3;1-2H3
InChIKeyGZVPXJRMVOCSSL-UHFFFAOYSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51936260
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 142038705) is ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC.COC(=O)C1Cc2ccc(OC)cc2CN1C(=O)C(=O)C(C)(C)C.
What is the InChIKey of ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GZVPXJRMVOCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5.C2H6/c1-18(2,3)15(20)16(21)19-10-12-8-13(23-4)7-6-11(12)9-14(19)17(22)24-5;1-2/h6-8,14H,9-10H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 142038705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).