(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride

C20H25Cl3N2O2 — CID 67720494

IUPAC(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.O=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2.ClH/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23;/h9-10,13,16H,1-8,11-12H2;1H/t13-,16-;/m0./s1
InChIKeyKBGDHEGODDGOBT-LINSIKMZSA-N
MW431.79 g/mol
LogP4.56
Rot. Bonds3

About (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride

(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 67720494) has the molecular formula C20H25Cl3N2O2 and a molecular weight of 431.79 g/mol. Its IUPAC name is (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID67720494
Molecular FormulaC20H25Cl3N2O2
Molecular Weight431.79 g/mol
Exact Mass430.10
IUPAC Name(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.O=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2.ClH/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23;/h9-10,13,16H,1-8,11-12H2;1H/t13-,16-;/m0./s1
InChIKeyKBGDHEGODDGOBT-LINSIKMZSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132410
5,6-dichloro-3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
CID 18914994
5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 18915180
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915106
4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15132423
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
6-methyl-3-[2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-2,3-dihydroinden-1-one
CID 18915096
4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 86268660
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
CID 142911634
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride (CID 67720494) is (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride is Cl.O=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is KBGDHEGODDGOBT-LINSIKMZSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2.ClH/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23;/h9-10,13,16H,1-8,11-12H2;1H/t13-,16-;/m0./s1.
What are the key properties of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride?
(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 431.79 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 67720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).