N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H26N2O5 — CID 51362397

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(CN2Cc3ccccc3CC2C(=O)NCc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C26H26N2O5/c1-31-24-11-18(6-8-22(24)29)14-28-15-20-5-3-2-4-19(20)12-21(28)26(30)27-13-17-7-9-23-25(10-17)33-16-32-23/h2-11,21,29H,12-16H2,1H3,(H,27,30)
InChIKeyUNVNVVOKIKBMPW-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.37
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51362397) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51362397
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(CN2Cc3ccccc3CC2C(=O)NCc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C26H26N2O5/c1-31-24-11-18(6-8-22(24)29)14-28-15-20-5-3-2-4-19(20)12-21(28)26(30)27-13-17-7-9-23-25(10-17)33-16-32-23/h2-11,21,29H,12-16H2,1H3,(H,27,30)
InChIKeyUNVNVVOKIKBMPW-UHFFFAOYSA-N
XLogP3.37
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361975
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39966786
[2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 51362810
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
(3S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95866978

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51362397) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(CN2Cc3ccccc3CC2C(=O)NCc2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UNVNVVOKIKBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-24-11-18(6-8-22(24)29)14-28-15-20-5-3-2-4-19(20)12-21(28)26(30)27-13-17-7-9-23-25(10-17)33-16-32-23/h2-11,21,29H,12-16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51362397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).