4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

C21H29ClN2O2 — CID 18914971

IUPAC4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1CCC(C(=O)N2CCCCC2CN2CCCC2)c2ccccc21
InChIInChI=1S/C21H28N2O2.ClH/c24-20-11-10-19(17-8-1-2-9-18(17)20)21(25)23-14-4-3-7-16(23)15-22-12-5-6-13-22;/h1-2,8-9,16,19H,3-7,10-15H2;1H
InChIKeyFYQOVRUXHGMHAY-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.65
Rot. Bonds3

About 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (PubChem CID 18914971) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
PubChem CID18914971
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1CCC(C(=O)N2CCCCC2CN2CCCC2)c2ccccc21
InChIInChI=1S/C21H28N2O2.ClH/c24-20-11-10-19(17-8-1-2-9-18(17)20)21(25)23-14-4-3-7-16(23)15-22-12-5-6-13-22;/h1-2,8-9,16,19H,3-7,10-15H2;1H
InChIKeyFYQOVRUXHGMHAY-UHFFFAOYSA-N
XLogP3.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (CID 18914971) is 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.
What is the SMILES notation for 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The canonical SMILES for 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is Cl.O=C1CCC(C(=O)N2CCCCC2CN2CCCC2)c2ccccc21.
What is the InChIKey of 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The InChIKey is FYQOVRUXHGMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.ClH/c24-20-11-10-19(17-8-1-2-9-18(17)20)21(25)23-14-4-3-7-16(23)15-22-12-5-6-13-22;/h1-2,8-9,16,19H,3-7,10-15H2;1H.
What are the key properties of 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is sourced from PubChem (CID 18914971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).