[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride

C25H31Cl2N3O — CID 22941045

IUPAC[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cccnc1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-2-3-11-22-19-28(16-15-27(22)18-20-8-7-14-26-17-20)25(29)24-13-6-10-21-9-4-5-12-23(21)24;;/h4-10,12-14,17,22H,2-3,11,15-16,18-19H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyQWOODEQBAOCRBW-IKXQUJFKSA-N
MW460.45 g/mol
LogP5.60
Rot. Bonds6

About [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride

[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride (PubChem CID 22941045) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
PubChem CID22941045
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cccnc1.Cl.Cl
InChIInChI=1S/C25H29N3O.2ClH/c1-2-3-11-22-19-28(16-15-27(22)18-20-8-7-14-26-17-20)25(29)24-13-6-10-21-9-4-5-12-23(21)24;;/h4-10,12-14,17,22H,2-3,11,15-16,18-19H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyQWOODEQBAOCRBW-IKXQUJFKSA-N
XLogP5.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The IUPAC name of [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride (CID 22941045) is [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride.
What is the SMILES notation for [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The canonical SMILES for [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride is CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cccnc1.Cl.Cl.
What is the InChIKey of [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The InChIKey is QWOODEQBAOCRBW-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H29N3O.2ClH/c1-2-3-11-22-19-28(16-15-27(22)18-20-8-7-14-26-17-20)25(29)24-13-6-10-21-9-4-5-12-23(21)24;;/h4-10,12-14,17,22H,2-3,11,15-16,18-19H2,1H3;2*1H/t22-;;/m0../s1.
What are the key properties of [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride has a molecular weight of 460.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride is sourced from PubChem (CID 22941045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).