2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H22N2O3 — CID 75438446

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-12-15-6-4-3-5-14(15)10-16(21)19(20)22/h3-9,16H,10-12H2,1-2H3,(H2,20,22)
InChIKeyVDYBHAQONSGADY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.12
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75438446) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75438446
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-12-15-6-4-3-5-14(15)10-16(21)19(20)22/h3-9,16H,10-12H2,1-2H3,(H2,20,22)
InChIKeyVDYBHAQONSGADY-UHFFFAOYSA-N
XLogP2.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936092
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
2-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361975
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24581914

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75438446) is 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VDYBHAQONSGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-12-15-6-4-3-5-14(15)10-16(21)19(20)22/h3-9,16H,10-12H2,1-2H3,(H2,20,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75438446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).