1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C19H22N2O3 — CID 166413208

IUPAC1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3C[C@@H]4C(CO)[C@@H]4C3)ccc21
InChIInChI=1S/C19H22N2O3/c1-2-18(23)21-7-3-4-12-8-13(5-6-17(12)21)19(24)20-9-14-15(10-20)16(14)11-22/h2,5-6,8,14-16,22H,1,3-4,7,9-11H2/t14-,15+,16?
InChIKeyFRSVSZWNBVGJBV-XYPWUTKMSA-N
MW326.40 g/mol
LogP1.46
Rot. Bonds3

About 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 166413208) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID166413208
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3C[C@@H]4C(CO)[C@@H]4C3)ccc21
InChIInChI=1S/C19H22N2O3/c1-2-18(23)21-7-3-4-12-8-13(5-6-17(12)21)19(24)20-9-14-15(10-20)16(14)11-22/h2,5-6,8,14-16,22H,1,3-4,7,9-11H2/t14-,15+,16?
InChIKeyFRSVSZWNBVGJBV-XYPWUTKMSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 154856763
1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 167962181
1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413318
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
N-methyl-N-(2-phenylethyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413225
N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413320
1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413350
1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413228
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 166413208) is 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(C(=O)N3C[C@@H]4C(CO)[C@@H]4C3)ccc21.
What is the InChIKey of 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is FRSVSZWNBVGJBV-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-18(23)21-7-3-4-12-8-13(5-6-17(12)21)19(24)20-9-14-15(10-20)16(14)11-22/h2,5-6,8,14-16,22H,1,3-4,7,9-11H2/t14-,15+,16?.
What are the key properties of 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).