(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H24N2O3 — CID 87040204

IUPAC(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(OCC(O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C20H24N2O3/c1-14-6-8-18(9-7-14)25-13-17(23)12-22-11-16-5-3-2-4-15(16)10-19(22)20(21)24/h2-9,17,19,23H,10-13H2,1H3,(H2,21,24)/t17?,19-/m0/s1
InChIKeyBUSTUALCEBWVKX-NNBQYGFHSA-N
MW340.42 g/mol
LogP1.65
Rot. Bonds6

About (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 87040204) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID87040204
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(OCC(O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C20H24N2O3/c1-14-6-8-18(9-7-14)25-13-17(23)12-22-11-16-5-3-2-4-15(16)10-19(22)20(21)24/h2-9,17,19,23H,10-13H2,1H3,(H2,21,24)/t17?,19-/m0/s1
InChIKeyBUSTUALCEBWVKX-NNBQYGFHSA-N
XLogP1.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040234
1-[2-hydroxy-3-(4-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 110882119
1-(4-methylphenoxy)-3-(3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167596871
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741
(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide
CID 110921547
1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 167550979
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
(2S)-1-[(2S)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]pyrrolidine-2-carboxamide
CID 124735118
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381869
2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957759
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 87040204) is (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(OCC(O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1.
What is the InChIKey of (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BUSTUALCEBWVKX-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-6-8-18(9-7-14)25-13-17(23)12-22-11-16-5-3-2-4-15(16)10-19(22)20(21)24/h2-9,17,19,23H,10-13H2,1H3,(H2,21,24)/t17?,19-/m0/s1.
What are the key properties of (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 87040204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).