1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H24N2O4 — CID 8531625

IUPAC1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(C)=O)c[nH]1)CC2
InChIInChI=1S/C20H24N2O4/c1-4-25-18-9-14-6-7-22(12-16(14)10-19(18)26-5-2)20(24)17-8-15(11-21-17)13(3)23/h8-11,21H,4-7,12H2,1-3H3
InChIKeyLOTAFEZJFUOFEE-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.21
Rot. Bonds6

About 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone

1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 8531625) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID8531625
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(C)=O)c[nH]1)CC2
InChIInChI=1S/C20H24N2O4/c1-4-25-18-9-14-6-7-22(12-16(14)10-19(18)26-5-2)20(24)17-8-15(11-21-17)13(3)23/h8-11,21H,4-7,12H2,1-3H3
InChIKeyLOTAFEZJFUOFEE-UHFFFAOYSA-N
XLogP3.21
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18271747
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 134034104
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 62897768
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 8531625) is 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone is CCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(C)=O)c[nH]1)CC2.
What is the InChIKey of 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is LOTAFEZJFUOFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-25-18-9-14-6-7-22(12-16(14)10-19(18)26-5-2)20(24)17-8-15(11-21-17)13(3)23/h8-11,21H,4-7,12H2,1-3H3.
What are the key properties of 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 356.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 8531625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).