2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid

C16H22N2O3 — CID 65262053

IUPAC2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)C1CNCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-8-14(16(20)21)18-15(19)13-10-17-9-11-6-4-5-7-12(11)13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYZPXRQYNVZPMPC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.63
Rot. Bonds6

About 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid

2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid (PubChem CID 65262053) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid
PubChem CID65262053
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)C1CNCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-8-14(16(20)21)18-15(19)13-10-17-9-11-6-4-5-7-12(11)13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYZPXRQYNVZPMPC-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid (CID 65262053) is 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid is CCCCC(NC(=O)C1CNCc2ccccc21)C(=O)O.
What is the InChIKey of 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid?
The InChIKey is YZPXRQYNVZPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-8-14(16(20)21)18-15(19)13-10-17-9-11-6-4-5-7-12(11)13/h4-7,13-14,17H,2-3,8-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid?
2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)hexanoic acid is sourced from PubChem (CID 65262053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).