[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride

C28H37ClN2O4 — CID 142638246

IUPAC[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride
SMILESCCOc1cccc(C(=O)N2C3CCC2CC(CN2CCc4c(OC)ccc(OC)c4C2)C3)c1.Cl
InChIInChI=1S/C28H36N2O4.ClH/c1-4-34-23-7-5-6-20(16-23)28(31)30-21-8-9-22(30)15-19(14-21)17-29-13-12-24-25(18-29)27(33-3)11-10-26(24)32-2;/h5-7,10-11,16,19,21-22H,4,8-9,12-15,17-18H2,1-3H3;1H
InChIKeyXGGWEHPSGMEDMF-UHFFFAOYSA-N
MW501.07 g/mol
LogP4.97
Rot. Bonds7

About [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride

[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride (PubChem CID 142638246) has the molecular formula C28H37ClN2O4 and a molecular weight of 501.07 g/mol. Its IUPAC name is [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride
PubChem CID142638246
Molecular FormulaC28H37ClN2O4
Molecular Weight501.07 g/mol
Exact Mass500.24
IUPAC Name[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride
SMILESCCOc1cccc(C(=O)N2C3CCC2CC(CN2CCc4c(OC)ccc(OC)c4C2)C3)c1.Cl
InChIInChI=1S/C28H36N2O4.ClH/c1-4-34-23-7-5-6-20(16-23)28(31)30-21-8-9-22(30)15-19(14-21)17-29-13-12-24-25(18-29)27(33-3)11-10-26(24)32-2;/h5-7,10-11,16,19,21-22H,4,8-9,12-15,17-18H2,1-3H3;1H
InChIKeyXGGWEHPSGMEDMF-UHFFFAOYSA-N
XLogP4.97
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 14577419
5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 14577418
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[3-(2-aminoethoxy)phenyl]-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 118777000
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-propan-2-yloxyphenyl)methanone
CID 62921355
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(4-ethoxyphenyl)phenyl]methanone
CID 119069998
(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone
CID 86815945
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-methoxyphenyl)methanone
CID 61235332

Frequently Asked Questions

What is the IUPAC name of [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride (CID 142638246) is [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride is CCOc1cccc(C(=O)N2C3CCC2CC(CN2CCc4c(OC)ccc(OC)c4C2)C3)c1.Cl.
What is the InChIKey of [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride?
The InChIKey is XGGWEHPSGMEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4.ClH/c1-4-34-23-7-5-6-20(16-23)28(31)30-21-8-9-22(30)15-19(14-21)17-29-13-12-24-25(18-29)27(33-3)11-10-26(24)32-2;/h5-7,10-11,16,19,21-22H,4,8-9,12-15,17-18H2,1-3H3;1H.
What are the key properties of [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride?
[3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride has a molecular weight of 501.07 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-ethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 142638246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).