1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt

C15H18CoNO- — CID 155698186

IUPAC1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt
SMILESC=CC(=O)N1Cc2c[c-]ccc2[C@H](CC)C1.C=[Co]
InChIInChI=1S/C14H16NO.CH2.Co/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12;;/h4,6-8,11H,2-3,9-10H2,1H3;1H2;/q-1;;/t11-;;/m1../s1
InChIKeyFCSBRSSSVKSSRS-NVJADKKVSA-N
MW287.25 g/mol
LogP2.47
Rot. Bonds2

About 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt

1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt (PubChem CID 155698186) has the molecular formula C15H18CoNO- and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt.

Molecular Properties

Compound Name1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt
PubChem CID155698186
Molecular FormulaC15H18CoNO-
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt
SMILESC=CC(=O)N1Cc2c[c-]ccc2[C@H](CC)C1.C=[Co]
InChIInChI=1S/C14H16NO.CH2.Co/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12;;/h4,6-8,11H,2-3,9-10H2,1H3;1H2;/q-1;;/t11-;;/m1../s1
InChIKeyFCSBRSSSVKSSRS-NVJADKKVSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt with MolForge

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Related Compounds

1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143581340
butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146174169
1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164958928
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140688
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 136588917
1-[(4S)-2-chloro-4-(2-ethylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140849
1-(2-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one
CID 15291666
(4R)-N-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 155140615

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt?
The IUPAC name of 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt (CID 155698186) is 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt.
What is the SMILES notation for 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt?
The canonical SMILES for 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt is C=CC(=O)N1Cc2c[c-]ccc2[C@H](CC)C1.C=[Co].
What is the InChIKey of 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt?
The InChIKey is FCSBRSSSVKSSRS-NVJADKKVSA-N. The full InChI is InChI=1S/C14H16NO.CH2.Co/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12;;/h4,6-8,11H,2-3,9-10H2,1H3;1H2;/q-1;;/t11-;;/m1../s1.
What are the key properties of 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt?
1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt has a molecular weight of 287.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt is sourced from PubChem (CID 155698186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).