(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C19H23ClN2O3 — CID 52994114

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1OC.Cl
InChIInChI=1S/C19H22N2O3.ClH/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16;/h3-9,16,20H,10-12H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
InChIKeyWDMQNKNLASWFKX-NTISSMGPSA-N
MW362.86 g/mol
LogP2.46
Rot. Bonds5

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 52994114) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID52994114
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1OC.Cl
InChIInChI=1S/C19H22N2O3.ClH/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16;/h3-9,16,20H,10-12H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
InChIKeyWDMQNKNLASWFKX-NTISSMGPSA-N
XLogP2.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
CID 58622398
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279598
N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119318807
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094005
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
N-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119287489
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
N-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119263557
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183175

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 52994114) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is COc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1OC.Cl.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is WDMQNKNLASWFKX-NTISSMGPSA-N. The full InChI is InChI=1S/C19H22N2O3.ClH/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16;/h3-9,16,20H,10-12H2,1-2H3,(H,21,22);1H/t16-;/m0./s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52994114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).