(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride

C12H16ClNO4 — CID 44665977

IUPAC(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)NC[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2;/h4-5,8,13H,3,6H2,1-2H3,(H,14,15);1H/t8-;/m1./s1
InChIKeyBFFXYDOVMZCTSH-DDWIOCJRSA-N
MW273.72 g/mol
LogP1.79
Rot. Bonds3

About (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride

(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride (PubChem CID 44665977) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride
PubChem CID44665977
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)NC[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2;/h4-5,8,13H,3,6H2,1-2H3,(H,14,15);1H/t8-;/m1./s1
InChIKeyBFFXYDOVMZCTSH-DDWIOCJRSA-N
XLogP1.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
7-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 83753051
(3R)-8-methoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 96616866
6,7-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 10014349
6-hydroxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 54367728
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 71698262
7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 83002643
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoxaline
CID 79014891
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
4-methoxy-2,3-dihydro-1H-indole-3-carboxylic acid
CID 82277350

Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride (CID 44665977) is (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride is COc1cc2c(cc1OC)NC[C@H](C(=O)O)C2.Cl.
What is the InChIKey of (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is BFFXYDOVMZCTSH-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2;/h4-5,8,13H,3,6H2,1-2H3,(H,14,15);1H/t8-;/m1./s1.
What are the key properties of (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride?
(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 44665977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).