7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C14H17NO2 — CID 79977375

IUPAC7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCC1Cc2ccc(C3CC3)cc2C(C(=O)O)N1
InChIInChI=1S/C14H17NO2/c1-8-6-11-5-4-10(9-2-3-9)7-12(11)13(15-8)14(16)17/h4-5,7-9,13,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyNEBHTFWZNBYDNV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.22
Rot. Bonds2

About 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 79977375) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID79977375
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCC1Cc2ccc(C3CC3)cc2C(C(=O)O)N1
InChIInChI=1S/C14H17NO2/c1-8-6-11-5-4-10(9-2-3-9)7-12(11)13(15-8)14(16)17/h4-5,7-9,13,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyNEBHTFWZNBYDNV-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 79977375) is 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is CC1Cc2ccc(C3CC3)cc2C(C(=O)O)N1.
What is the InChIKey of 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is NEBHTFWZNBYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8-6-11-5-4-10(9-2-3-9)7-12(11)13(15-8)14(16)17/h4-5,7-9,13,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 79977375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).