(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione

C21H26N2O2 — CID 138009248

IUPAC(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
SMILESO=C(/C=C/c1ccccc1)C(=O)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C21H26N2O2/c24-20(11-8-16-5-2-1-3-6-16)21(25)22-14-12-19-17(15-22)7-4-13-23(19)18-9-10-18/h1-3,5-6,8,11,17-19H,4,7,9-10,12-15H2/b11-8+
InChIKeyQQVWVRJPOBMWDF-DHZHZOJOSA-N
MW338.45 g/mol
LogP2.74
Rot. Bonds4

About (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione

(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione (PubChem CID 138009248) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione.

Molecular Properties

Compound Name(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
PubChem CID138009248
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
SMILESO=C(/C=C/c1ccccc1)C(=O)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C21H26N2O2/c24-20(11-8-16-5-2-1-3-6-16)21(25)22-14-12-19-17(15-22)7-4-13-23(19)18-9-10-18/h1-3,5-6,8,11,17-19H,4,7,9-10,12-15H2/b11-8+
InChIKeyQQVWVRJPOBMWDF-DHZHZOJOSA-N
XLogP2.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione with MolForge

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Related Compounds

1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127623587
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 167799876
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-cyclopropyl-N-[2-(2-methoxyethoxy)-3-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127624175
1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one
CID 136575305

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione?
The IUPAC name of (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione (CID 138009248) is (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione.
What is the SMILES notation for (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione?
The canonical SMILES for (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione is O=C(/C=C/c1ccccc1)C(=O)N1CCC2C(CCCN2C2CC2)C1.
What is the InChIKey of (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione?
The InChIKey is QQVWVRJPOBMWDF-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-20(11-8-16-5-2-1-3-6-16)21(25)22-14-12-19-17(15-22)7-4-13-23(19)18-9-10-18/h1-3,5-6,8,11,17-19H,4,7,9-10,12-15H2/b11-8+.
What are the key properties of (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione?
(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione has a molecular weight of 338.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione is sourced from PubChem (CID 138009248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).