(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride

C23H27ClN4O2 — CID 118597063

IUPAC(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CC[C@@H](N1CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIInChI=1S/C23H26N4O2.ClH/c24-17-19-1-4-21-16-23(8-5-20(21)15-19)26-13-11-25(12-14-26)10-9-18-2-6-22(7-3-18)27(28)29;/h1-4,6-7,15,23H,5,8-14,16H2;1H/t23-;/m1./s1
InChIKeyKZQANDFNDBRYHX-GNAFDRTKSA-N
MW426.95 g/mol
LogP3.61
Rot. Bonds5

About (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride

(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride (PubChem CID 118597063) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride
PubChem CID118597063
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CC[C@@H](N1CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIInChI=1S/C23H26N4O2.ClH/c24-17-19-1-4-21-16-23(8-5-20(21)15-19)26-13-11-25(12-14-26)10-9-18-2-6-22(7-3-18)27(28)29;/h1-4,6-7,15,23H,5,8-14,16H2;1H/t23-;/m1./s1
InChIKeyKZQANDFNDBRYHX-GNAFDRTKSA-N
XLogP3.61
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride?
The IUPAC name of (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride (CID 118597063) is (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride.
What is the SMILES notation for (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride?
The canonical SMILES for (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride is Cl.N#Cc1ccc2c(c1)CC[C@@H](N1CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)C2.
What is the InChIKey of (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride?
The InChIKey is KZQANDFNDBRYHX-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H26N4O2.ClH/c24-17-19-1-4-21-16-23(8-5-20(21)15-19)26-13-11-25(12-14-26)10-9-18-2-6-22(7-3-18)27(28)29;/h1-4,6-7,15,23H,5,8-14,16H2;1H/t23-;/m1./s1.
What are the key properties of (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride?
(6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride is sourced from PubChem (CID 118597063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).