3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide

C21H23N3O4 — CID 123365129

IUPAC3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide
SMILESCOc1ccc(C(CO)NC(=O)c2ccc3cnc(NCCO)cc3c2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-18-6-4-14(5-7-18)19(13-26)24-21(27)15-2-3-16-12-23-20(22-8-9-25)11-17(16)10-15/h2-7,10-12,19,25-26H,8-9,13H2,1H3,(H,22,23)(H,24,27)
InChIKeyAXVZLIORKQSNSM-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.11
Rot. Bonds8

About 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide

3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide (PubChem CID 123365129) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide
PubChem CID123365129
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide
SMILESCOc1ccc(C(CO)NC(=O)c2ccc3cnc(NCCO)cc3c2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-18-6-4-14(5-7-18)19(13-26)24-21(27)15-2-3-16-12-23-20(22-8-9-25)11-17(16)10-15/h2-7,10-12,19,25-26H,8-9,13H2,1H3,(H,22,23)(H,24,27)
InChIKeyAXVZLIORKQSNSM-UHFFFAOYSA-N
XLogP2.11
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
CID 144584465
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3,4-dimethylbenzamide
CID 133202746
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzamide
CID 28631733
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123198215
N-[4-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 76551454
3-fluoro-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 100613058
4-iodo-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875821
6-[2-(4-methoxyphenoxy)ethylamino]-N-propan-2-ylpyridine-3-carboxamide
CID 109151337

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide (CID 123365129) is 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide is COc1ccc(C(CO)NC(=O)c2ccc3cnc(NCCO)cc3c2)cc1.
What is the InChIKey of 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide?
The InChIKey is AXVZLIORKQSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-18-6-4-14(5-7-18)19(13-26)24-21(27)15-2-3-16-12-23-20(22-8-9-25)11-17(16)10-15/h2-7,10-12,19,25-26H,8-9,13H2,1H3,(H,22,23)(H,24,27).
What are the key properties of 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide?
3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 123365129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).