4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile

C17H19N3 — CID 146320254

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ccccc23)C[C@H](C)N1
InChIInChI=1S/C17H19N3/c1-12-10-20(11-13(2)19-12)17-8-7-14(9-18)15-5-3-4-6-16(15)17/h3-8,12-13,19H,10-11H2,1-2H3/t12-,13+
InChIKeyREIDBGBWLMVKGD-BETUJISGSA-N
MW265.36 g/mol
LogP2.90
Rot. Bonds1

About 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile

4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile (PubChem CID 146320254) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
PubChem CID146320254
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ccccc23)C[C@H](C)N1
InChIInChI=1S/C17H19N3/c1-12-10-20(11-13(2)19-12)17-8-7-14(9-18)15-5-3-4-6-16(15)17/h3-8,12-13,19H,10-11H2,1-2H3/t12-,13+
InChIKeyREIDBGBWLMVKGD-BETUJISGSA-N
XLogP2.90
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
1-(4-cyanonaphthalen-1-yl)piperidine-3-carbonitrile
CID 11594114
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707777
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
4-(3,5-dimethylpiperazin-1-yl)cinnoline-3-carbonitrile
CID 64897492
5-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]-3-methylpentanoic acid
CID 68964276
4-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
CID 11659308
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003
4-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 10039323

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile (CID 146320254) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ccccc23)C[C@H](C)N1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is REIDBGBWLMVKGD-BETUJISGSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-10-20(11-13(2)19-12)17-8-7-14(9-18)15-5-3-4-6-16(15)17/h3-8,12-13,19H,10-11H2,1-2H3/t12-,13+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile?
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 265.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146320254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).