4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid

C18H19NO4 — CID 174784306

IUPAC4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=CC1(C(=O)N2CCC3CC=CC=C3C2)C=CC(C(=O)O)=CC1
InChIInChI=1S/C18H19NO4/c20-12-18(8-5-14(6-9-18)16(21)22)17(23)19-10-7-13-3-1-2-4-15(13)11-19/h1-2,4-6,8,12-13H,3,7,9-11H2,(H,21,22)
InChIKeyCFWFNSJJZAQIHO-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.88
Rot. Bonds3

About 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid

4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 174784306) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID174784306
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=CC1(C(=O)N2CCC3CC=CC=C3C2)C=CC(C(=O)O)=CC1
InChIInChI=1S/C18H19NO4/c20-12-18(8-5-14(6-9-18)16(21)22)17(23)19-10-7-13-3-1-2-4-15(13)11-19/h1-2,4-6,8,12-13H,3,7,9-11H2,(H,21,22)
InChIKeyCFWFNSJJZAQIHO-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)benzamide
CID 174784338
3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide
CID 141015153
1,3,3a,4-tetrahydroisoindole-2-carboxamide
CID 153489139
2-(1,3,3a,4-tetrahydroisoindol-2-yl)acetic acid
CID 67669597
2,3,3a,4-tetrahydro-1H-indene-2-carboxylic acid
CID 141380689
4-(4-oxopiperidine-1-carbonyl)cyclohepta-1,6-diene-1-carboxylic acid
CID 142960121
2-methyl-1,3,3a,4-tetrahydroisoindole
CID 66962228
2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
CID 67900144
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinolin-1-ol
CID 141374768
2,3,3a,4-tetrahydro-1H-inden-1-yl prop-2-enoate
CID 150816342
1-hydroxy-3,4,4a,5-tetrahydro-2H-quinoline-2-carboxylic acid
CID 154430045
4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150621406

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid (CID 174784306) is 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid is O=CC1(C(=O)N2CCC3CC=CC=C3C2)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CFWFNSJJZAQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-12-18(8-5-14(6-9-18)16(21)22)17(23)19-10-7-13-3-1-2-4-15(13)11-19/h1-2,4-6,8,12-13H,3,7,9-11H2,(H,21,22).
What are the key properties of 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid?
4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5-tetrahydro-1H-isoquinoline-2-carbonyl)-4-formylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 174784306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).