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

C27H30N2O4 — CID 51362693

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2Cc3ccccc3CN2Cc2ccc(O)cc2)cc1OC
InChIInChI=1S/C27H30N2O4/c1-32-25-12-9-19(15-26(25)33-2)13-14-28-27(31)24-16-21-5-3-4-6-22(21)18-29(24)17-20-7-10-23(30)11-8-20/h3-12,15,24,30H,13-14,16-18H2,1-2H3,(H,28,31)
InChIKeyCPQMLGPRCPLMDT-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.70
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51362693) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51362693
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2Cc3ccccc3CN2Cc2ccc(O)cc2)cc1OC
InChIInChI=1S/C27H30N2O4/c1-32-25-12-9-19(15-26(25)33-2)13-14-28-27(31)24-16-21-5-3-4-6-22(21)18-29(24)17-20-7-10-23(30)11-8-20/h3-12,15,24,30H,13-14,16-18H2,1-2H3,(H,28,31)
InChIKeyCPQMLGPRCPLMDT-UHFFFAOYSA-N
XLogP3.70
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4907314
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
2-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361975
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362397
2-[(4-hydroxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361981
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 134002068
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
CID 86776230

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51362693) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(CCNC(=O)C2Cc3ccccc3CN2Cc2ccc(O)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CPQMLGPRCPLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-32-25-12-9-19(15-26(25)33-2)13-14-28-27(31)24-16-21-5-3-4-6-22(21)18-29(24)17-20-7-10-23(30)11-8-20/h3-12,15,24,30H,13-14,16-18H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51362693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).