(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone

C21H32N2O4 — CID 120618683

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1(COC)CCNCC1)CC2
InChIInChI=1S/C21H32N2O4/c1-4-26-18-12-16-6-11-23(14-17(16)13-19(18)27-5-2)20(24)21(15-25-3)7-9-22-10-8-21/h12-13,22H,4-11,14-15H2,1-3H3
InChIKeyPYHBULOJCKBJKO-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.38
Rot. Bonds7

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone (PubChem CID 120618683) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
PubChem CID120618683
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C1(COC)CCNCC1)CC2
InChIInChI=1S/C21H32N2O4/c1-4-26-18-12-16-6-11-23(14-17(16)13-19(18)27-5-2)20(24)21(15-25-3)7-9-22-10-8-21/h12-13,22H,4-11,14-15H2,1-3H3
InChIKeyPYHBULOJCKBJKO-UHFFFAOYSA-N
XLogP2.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120617142
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120629648
[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
CID 120646209
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120918188
(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-ethylcyclobutyl)methanone
CID 167991950
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 8531625

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone (CID 120618683) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone is CCOc1cc2c(cc1OCC)CN(C(=O)C1(COC)CCNCC1)CC2.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The InChIKey is PYHBULOJCKBJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-26-18-12-16-6-11-23(14-17(16)13-19(18)27-5-2)20(24)21(15-25-3)7-9-22-10-8-21/h12-13,22H,4-11,14-15H2,1-3H3.
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone has a molecular weight of 376.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 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)-[4-(methoxymethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 120618683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).