(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H18NO3- — CID 11865345

IUPAC(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22)/p-1/t12-,13+,15+,16+/m1/s1
InChIKeyTYAYPIWADLHQNF-VRKREXBASA-M
MW296.35 g/mol
LogP0.76
Rot. Bonds2

About (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11865345) has the molecular formula C18H18NO3- and a molecular weight of 296.35 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11865345
Molecular FormulaC18H18NO3-
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22)/p-1/t12-,13+,15+,16+/m1/s1
InChIKeyTYAYPIWADLHQNF-VRKREXBASA-M
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3625691
(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557845
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922505
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
(2S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712535
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034276
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
(4-aminooxan-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 163402060

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11865345) is (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is TYAYPIWADLHQNF-VRKREXBASA-M. The full InChI is InChI=1S/C18H19NO3/c20-17(15-12-5-6-13(9-12)16(15)18(21)22)19-8-7-11-3-1-2-4-14(11)10-19/h1-6,12-13,15-16H,7-10H2,(H,21,22)/p-1/t12-,13+,15+,16+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11865345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).