2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile

C18H22N4O — CID 97094498

IUPAC2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile
SMILESCOCCN1CCN(c2ccc3cc(C#N)ccc3n2)C[C@H]1C
InChIInChI=1S/C18H22N4O/c1-14-13-22(8-7-21(14)9-10-23-2)18-6-4-16-11-15(12-19)3-5-17(16)20-18/h3-6,11,14H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyKFLONYSSPWSNIV-CQSZACIVSA-N
MW310.40 g/mol
LogP2.26
Rot. Bonds4

About 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile

2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile (PubChem CID 97094498) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile
PubChem CID97094498
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile
SMILESCOCCN1CCN(c2ccc3cc(C#N)ccc3n2)C[C@H]1C
InChIInChI=1S/C18H22N4O/c1-14-13-22(8-7-21(14)9-10-23-2)18-6-4-16-11-15(12-19)3-5-17(16)20-18/h3-6,11,14H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyKFLONYSSPWSNIV-CQSZACIVSA-N
XLogP2.26
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile?
The IUPAC name of 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile (CID 97094498) is 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile?
The canonical SMILES for 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile is COCCN1CCN(c2ccc3cc(C#N)ccc3n2)C[C@H]1C.
What is the InChIKey of 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile?
The InChIKey is KFLONYSSPWSNIV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-13-22(8-7-21(14)9-10-23-2)18-6-4-16-11-15(12-19)3-5-17(16)20-18/h3-6,11,14H,7-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile?
2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 97094498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).