1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline

C24H34N4O — CID 144701643

IUPAC1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
SMILESCC(=O)N1c2ccc(N3CCC(N)CC3)cc2C[C@@H](C)[C@@H]1C.Nc1ccccc1
InChIInChI=1S/C18H27N3O.C6H7N/c1-12-10-15-11-17(20-8-6-16(19)7-9-20)4-5-18(15)21(13(12)2)14(3)22;7-6-4-2-1-3-5-6/h4-5,11-13,16H,6-10,19H2,1-3H3;1-5H,7H2/t12-,13+;/m1./s1
InChIKeyVDMJQOWJMJOVNT-KZCZEQIWSA-N
MW394.56 g/mol
LogP3.82
Rot. Bonds1

About 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline

1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline (PubChem CID 144701643) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline.

Molecular Properties

Compound Name1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
PubChem CID144701643
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline
SMILESCC(=O)N1c2ccc(N3CCC(N)CC3)cc2C[C@@H](C)[C@@H]1C.Nc1ccccc1
InChIInChI=1S/C18H27N3O.C6H7N/c1-12-10-15-11-17(20-8-6-16(19)7-9-20)4-5-18(15)21(13(12)2)14(3)22;7-6-4-2-1-3-5-6/h4-5,11-13,16H,6-10,19H2,1-3H3;1-5H,7H2/t12-,13+;/m1./s1
InChIKeyVDMJQOWJMJOVNT-KZCZEQIWSA-N
XLogP3.82
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline?
The IUPAC name of 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline (CID 144701643) is 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline.
What is the SMILES notation for 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline?
The canonical SMILES for 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline is CC(=O)N1c2ccc(N3CCC(N)CC3)cc2C[C@@H](C)[C@@H]1C.Nc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline?
The InChIKey is VDMJQOWJMJOVNT-KZCZEQIWSA-N. The full InChI is InChI=1S/C18H27N3O.C6H7N/c1-12-10-15-11-17(20-8-6-16(19)7-9-20)4-5-18(15)21(13(12)2)14(3)22;7-6-4-2-1-3-5-6/h4-5,11-13,16H,6-10,19H2,1-3H3;1-5H,7H2/t12-,13+;/m1./s1.
What are the key properties of 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline?
1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline has a molecular weight of 394.56 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-6-(4-aminopiperidin-1-yl)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;aniline is sourced from PubChem (CID 144701643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).