ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate

C22H31NO4 — CID 22175574

IUPACethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2cc(C)ccc12
InChIInChI=1S/C22H31NO4/c1-7-9-12-27-19-16-11-10-15(3)13-17(16)20(24)23(14-22(4,5)6)18(19)21(25)26-8-2/h10-11,13H,7-9,12,14H2,1-6H3
InChIKeyVDGGOGYMNYLQOS-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.71
Rot. Bonds7

About ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate

ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 22175574) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID22175574
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nameethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2cc(C)ccc12
InChIInChI=1S/C22H31NO4/c1-7-9-12-27-19-16-11-10-15(3)13-17(16)20(24)23(14-22(4,5)6)18(19)21(25)26-8-2/h10-11,13H,7-9,12,14H2,1-6H3
InChIKeyVDGGOGYMNYLQOS-UHFFFAOYSA-N
XLogP4.71
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71731806
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 3620055
N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 12005352
Methyl 6,6-dimethyl-5-oxo-8-(2-oxo-1-pyridinyl)naphthalene-2-carboxylate
CID 14957737
2-Benzyl-3-(methoxycarbonyl)-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxylic acid
CID 44451795
1-[2-[2-Methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 91759543
Ethyl 2-(1,4,7-trioxa-10-azacyclododecan-10-ylcarbonyl)benzoate
CID 15945097
N-[2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyran-3-yl]benzamide
CID 118706334
Methyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945098
Ethyl 1-(4-methoxycarbonylbenzoyl)-2-methylazepane-2-carboxylate
CID 46947996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate (CID 22175574) is ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate is CCCCOc1c(C(=O)OCC)n(CC(C)(C)C)c(=O)c2cc(C)ccc12.
What is the InChIKey of ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is VDGGOGYMNYLQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-7-9-12-27-19-16-11-10-15(3)13-17(16)20(24)23(14-22(4,5)6)18(19)21(25)26-8-2/h10-11,13H,7-9,12,14H2,1-6H3.
What are the key properties of ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate?
ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 22175574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).