(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone

C23H29N3O3 — CID 78640436

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1CC(c3ccccc3)NN1)CC2
InChIInChI=1S/C23H29N3O3/c1-3-28-21-12-17-10-11-26(15-18(17)13-22(21)29-4-2)23(27)20-14-19(24-25-20)16-8-6-5-7-9-16/h5-9,12-13,19-20,24-25H,3-4,10-11,14-15H2,1-2H3
InChIKeyWCWVWIGZHYDDBX-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.98
Rot. Bonds6

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone (PubChem CID 78640436) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
PubChem CID78640436
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1CC(c3ccccc3)NN1)CC2
InChIInChI=1S/C23H29N3O3/c1-3-28-21-12-17-10-11-26(15-18(17)13-22(21)29-4-2)23(27)20-14-19(24-25-20)16-8-6-5-7-9-16/h5-9,12-13,19-20,24-25H,3-4,10-11,14-15H2,1-2H3
InChIKeyWCWVWIGZHYDDBX-UHFFFAOYSA-N
XLogP2.98
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-methylphenyl)pyrazolidin-3-yl]methanone
CID 75605811
1-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 52987096
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
[5-(4-bromophenyl)pyrazolidin-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 75605805
4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
CID 75460865
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18271747
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-1-one
CID 18274433

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone (CID 78640436) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone is CCOc1cc2c(cc1OCC)CN(C(=O)C1CC(c3ccccc3)NN1)CC2.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone?
The InChIKey is WCWVWIGZHYDDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-28-21-12-17-10-11-26(15-18(17)13-22(21)29-4-2)23(27)20-14-19(24-25-20)16-8-6-5-7-9-16/h5-9,12-13,19-20,24-25H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone has a molecular weight of 395.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenylpyrazolidin-3-yl)methanone is sourced from PubChem (CID 78640436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).