1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

C17H21NO3 — CID 69040777

IUPAC1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCNC2C(=O)C1CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(11-4-2-1-3-5-11)15-14-7-6-13(17(20)21)10-12(14)8-9-18-15/h6-7,10-11,15,18H,1-5,8-9H2,(H,20,21)
InChIKeyQXLJECKSFVOCMH-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds3

About 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (PubChem CID 69040777) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
PubChem CID69040777
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCNC2C(=O)C1CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(11-4-2-1-3-5-11)15-14-7-6-13(17(20)21)10-12(14)8-9-18-15/h6-7,10-11,15,18H,1-5,8-9H2,(H,20,21)
InChIKeyQXLJECKSFVOCMH-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Gsk-2879552
CID 66571643
LY382884
CID 656723
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid
CID 10827784
4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 86278919
1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
CID 4178308
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid
CID 162675051
(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 69972507
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
4-((4-Fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl) methyl)benzoic acid
CID 130453519
1,2,3,4-Tetrahydroisoquinoline-6-Carboxylic Acid
CID 21888155
1,2,3,4-Tetrahydroisoquinoline-6-carboxylic acid hydrochloride
CID 121234990

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid (CID 69040777) is 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCNC2C(=O)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
The InChIKey is QXLJECKSFVOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(11-4-2-1-3-5-11)15-14-7-6-13(17(20)21)10-12(14)8-9-18-15/h6-7,10-11,15,18H,1-5,8-9H2,(H,20,21).
What are the key properties of 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid?
1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 69040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).