2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

C27H35ClN2O5 — CID 19803695

IUPAC2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCc3ccc4c(c3)OCO4)C1)CC2.Cl
InChIInChI=1S/C27H34N2O5.ClH/c1-31-24-14-21-9-12-29(27(30)22(21)15-25(24)32-2)17-20-6-4-11-28(16-20)10-3-5-19-7-8-23-26(13-19)34-18-33-23;/h7-8,13-15,20H,3-6,9-12,16-18H2,1-2H3;1H
InChIKeyVUQQNXVNDXQLBT-UHFFFAOYSA-N
MW503.04 g/mol
LogP4.20
Rot. Bonds8

About 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 19803695) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID19803695
Molecular FormulaC27H35ClN2O5
Molecular Weight503.04 g/mol
Exact Mass502.22
IUPAC Name2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCc3ccc4c(c3)OCO4)C1)CC2.Cl
InChIInChI=1S/C27H34N2O5.ClH/c1-31-24-14-21-9-12-29(27(30)22(21)15-25(24)32-2)17-20-6-4-11-28(16-20)10-3-5-19-7-8-23-26(13-19)34-18-33-23;/h7-8,13-15,20H,3-6,9-12,16-18H2,1-2H3;1H
InChIKeyVUQQNXVNDXQLBT-UHFFFAOYSA-N
XLogP4.20
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
6-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 19803653
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 19804113
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 139722039
2-[(3S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 73348098
6-[[1-(3-pyridin-3-ylpropyl)pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 14306742
2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19804189
3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 54079753
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 19803695) is 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCc3ccc4c(c3)OCO4)C1)CC2.Cl.
What is the InChIKey of 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is VUQQNXVNDXQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5.ClH/c1-31-24-14-21-9-12-29(27(30)22(21)15-25(24)32-2)17-20-6-4-11-28(16-20)10-3-5-19-7-8-23-26(13-19)34-18-33-23;/h7-8,13-15,20H,3-6,9-12,16-18H2,1-2H3;1H.
What are the key properties of 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 503.04 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 19803695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).