2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one

C24H28Cl2N2O3 — CID 19804189

IUPAC2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCc3ccc(Cl)c(Cl)c3)C1)C2
InChIInChI=1S/C24H28Cl2N2O3/c1-30-22-11-18-15-28(24(29)19(18)12-23(22)31-2)14-17-4-3-8-27(13-17)9-7-16-5-6-20(25)21(26)10-16/h5-6,10-12,17H,3-4,7-9,13-15H2,1-2H3
InChIKeyLXOBZSJVPOCMKB-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.92
Rot. Bonds7

About 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one

2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 19804189) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID19804189
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCc3ccc(Cl)c(Cl)c3)C1)C2
InChIInChI=1S/C24H28Cl2N2O3/c1-30-22-11-18-15-28(24(29)19(18)12-23(22)31-2)14-17-4-3-8-27(13-17)9-7-16-5-6-20(25)21(26)10-16/h5-6,10-12,17H,3-4,7-9,13-15H2,1-2H3
InChIKeyLXOBZSJVPOCMKB-UHFFFAOYSA-N
XLogP4.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19803784
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
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
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-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
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-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one (CID 19804189) is 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCc3ccc(Cl)c(Cl)c3)C1)C2.
What is the InChIKey of 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is LXOBZSJVPOCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c1-30-22-11-18-15-28(24(29)19(18)12-23(22)31-2)14-17-4-3-8-27(13-17)9-7-16-5-6-20(25)21(26)10-16/h5-6,10-12,17H,3-4,7-9,13-15H2,1-2H3.
What are the key properties of 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 463.41 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 19804189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).