2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H21NO3 — CID 75497707

IUPAC2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C19H21NO3/c21-18(16-14-11-5-6-12(9-11)15(14)16)20-8-7-10-3-1-2-4-13(10)17(20)19(22)23/h1-4,11-12,14-17H,5-9H2,(H,22,23)
InChIKeyMOUDBGOECBVYBA-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.49
Rot. Bonds2

About 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 75497707) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID75497707
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C19H21NO3/c21-18(16-14-11-5-6-12(9-11)15(14)16)20-8-7-10-3-1-2-4-13(10)17(20)19(22)23/h1-4,11-12,14-17H,5-9H2,(H,22,23)
InChIKeyMOUDBGOECBVYBA-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521012
2-(4-methylpyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63715839
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129366560
2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62274870
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572

Frequently Asked Questions

What is the IUPAC name of 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 75497707) is 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)C1C2C3CCC(C3)C12.
What is the InChIKey of 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MOUDBGOECBVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-18(16-14-11-5-6-12(9-11)15(14)16)20-8-7-10-3-1-2-4-13(10)17(20)19(22)23/h1-4,11-12,14-17H,5-9H2,(H,22,23).
What are the key properties of 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 75497707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).