5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one

C24H25ClN2O2 — CID 23726012

IUPAC5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCc3ccccc3C2CN2CCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2
InChIKeyRRQASIUAJTWWEC-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.23
Rot. Bonds3

About 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one

5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 23726012) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
PubChem CID23726012
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCc3ccccc3C2CN2CCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2
InChIKeyRRQASIUAJTWWEC-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
3-[1-[(1-butylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chloro-2,3-dihydroinden-1-one iodide
CID 76284236
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)isoindolin-1,3-dione
CID 13687192
5-chloro-3-[7-fluoro-1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 76283716
5-chloro-3-[1-[(1-prop-2-enylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 76283972
5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043037
1-(4-Chlorophenyl)-2-[2-(piperidine-1-carbonyl)phenyl]ethane-1,2-dione
CID 44307438
5-chloro-3-[1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 76283714
3-[1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chloro-2,3-dihydroinden-1-one bromide
CID 76283970
5-chloro-3-[1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 76283974
5-chloro-3-[1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043223
5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043225

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one (CID 23726012) is 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCc3ccccc3C2CN2CCCC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is RRQASIUAJTWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2.
What are the key properties of 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one?
5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 408.93 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 23726012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).