5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one

C21H27Cl2N3O2 — CID 18915180

IUPAC5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESCN1CCN(CC2CCCCN2C(=O)C2CC(=O)c3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-24-6-8-25(9-7-24)13-14-4-2-3-5-26(14)21(28)17-12-20(27)16-11-19(23)18(22)10-15(16)17/h10-11,14,17H,2-9,12-13H2,1H3
InChIKeyJJIJQCPAHHWDKY-UHFFFAOYSA-N
MW424.37 g/mol
LogP3.29
Rot. Bonds3

About 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one

5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915180) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915180
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESCN1CCN(CC2CCCCN2C(=O)C2CC(=O)c3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-24-6-8-25(9-7-24)13-14-4-2-3-5-26(14)21(28)17-12-20(27)16-11-19(23)18(22)10-15(16)17/h10-11,14,17H,2-9,12-13H2,1H3
InChIKeyJJIJQCPAHHWDKY-UHFFFAOYSA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one with MolForge

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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
(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
CID 67720494
5,6-dichloro-3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
CID 18914994
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
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
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
CID 142911634
1-(3,5-dichlorophenyl)-4-(2-ethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113191158

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one (CID 18915180) is 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one is CN1CCN(CC2CCCCN2C(=O)C2CC(=O)c3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is JJIJQCPAHHWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-24-6-8-25(9-7-24)13-14-4-2-3-5-26(14)21(28)17-12-20(27)16-11-19(23)18(22)10-15(16)17/h10-11,14,17H,2-9,12-13H2,1H3.
What are the key properties of 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 424.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).