N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

C22H21N3O3 — CID 143709007

IUPACN-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cc(O)cc(O)c1)c1cccc2c1CCN(Cc1ccncc1)C2
InChIInChI=1S/C22H21N3O3/c26-18-10-17(11-19(27)12-18)24-22(28)21-3-1-2-16-14-25(9-6-20(16)21)13-15-4-7-23-8-5-15/h1-5,7-8,10-12,26-27H,6,9,13-14H2,(H,24,28)
InChIKeyADDHQGBZHORKLY-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.30
Rot. Bonds4

About N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 143709007) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID143709007
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cc(O)cc(O)c1)c1cccc2c1CCN(Cc1ccncc1)C2
InChIInChI=1S/C22H21N3O3/c26-18-10-17(11-19(27)12-18)24-22(28)21-3-1-2-16-14-25(9-6-20(16)21)13-15-4-7-23-8-5-15/h1-5,7-8,10-12,26-27H,6,9,13-14H2,(H,24,28)
InChIKeyADDHQGBZHORKLY-UHFFFAOYSA-N
XLogP3.30
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 143708996
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 24958482
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
6-(pyridin-3-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165142951
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
2-[(6,7-dimethoxy-2,3-dihydroquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 153154334
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
CID 102242040
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243
3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42292030
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 143709007) is N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is O=C(Nc1cc(O)cc(O)c1)c1cccc2c1CCN(Cc1ccncc1)C2.
What is the InChIKey of N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is ADDHQGBZHORKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-18-10-17(11-19(27)12-18)24-22(28)21-3-1-2-16-14-25(9-6-20(16)21)13-15-4-7-23-8-5-15/h1-5,7-8,10-12,26-27H,6,9,13-14H2,(H,24,28).
What are the key properties of N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxyphenyl)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 143709007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).