5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one

C21H26Cl2N2O2 — CID 15132422

IUPAC5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2N2O2/c22-18-10-15-16(11-19(18)23)20(26)12-17(15)21(27)25-9-5-2-6-14(25)13-24-7-3-1-4-8-24/h10-11,14,17H,1-9,12-13H2
InChIKeyAVUXFUPFFBVMJQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.53
Rot. Bonds3

About 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one

5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 15132422) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID15132422
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2N2O2/c22-18-10-15-16(11-19(18)23)20(26)12-17(15)21(27)25-9-5-2-6-14(25)13-24-7-3-1-4-8-24/h10-11,14,17H,1-9,12-13H2
InChIKeyAVUXFUPFFBVMJQ-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
CID 23726012
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
1-(3,4-Dichlorophenyl)-2-[2-(piperidine-1-carbonyl)phenyl]ethane-1,2-dione
CID 44411468
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
5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 127043227
5,6-Dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132408
5,6-Dichloro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730164
5,6-Dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730168
6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18914984
5-chloro-3-[1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
CID 76283715
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
CID 76283973
5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
CID 76284235

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (CID 15132422) is 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCCCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is AVUXFUPFFBVMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c22-18-10-15-16(11-19(18)23)20(26)12-17(15)21(27)25-9-5-2-6-14(25)13-24-7-3-1-4-8-24/h10-11,14,17H,1-9,12-13H2.
What are the key properties of 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 409.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 15132422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).