(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride

C23H36ClN3O — CID 120994357

IUPAC(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-22(2)8-9-23(3,4)20-15-17(5-6-19(20)22)21(27)26-12-7-18(16-26)25-13-10-24-11-14-25;/h5-6,15,18,24H,7-14,16H2,1-4H3;1H
InChIKeyYJWLAKDFWRRHSO-UHFFFAOYSA-N
MW406.01 g/mol
LogP3.58
Rot. Bonds2

About (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride

(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride (PubChem CID 120994357) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
PubChem CID120994357
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-22(2)8-9-23(3,4)20-15-17(5-6-19(20)22)21(27)26-12-7-18(16-26)25-13-10-24-11-14-25;/h5-6,15,18,24H,7-14,16H2,1-4H3;1H
InChIKeyYJWLAKDFWRRHSO-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
CID 120997087
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192

Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride?
The IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride (CID 120994357) is (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride.
What is the SMILES notation for (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride?
The canonical SMILES for (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride is CC1(C)CCC(C)(C)c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl.
What is the InChIKey of (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride?
The InChIKey is YJWLAKDFWRRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O.ClH/c1-22(2)8-9-23(3,4)20-15-17(5-6-19(20)22)21(27)26-12-7-18(16-26)25-13-10-24-11-14-25;/h5-6,15,18,24H,7-14,16H2,1-4H3;1H.
What are the key properties of (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride?
(3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylpyrrolidin-1-yl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120994357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).