(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H21N3O3 — CID 24581914

IUPAC(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2cc(CN3Cc4ccccc4C[C@H]3C(N)=O)on2)cc1
InChIInChI=1S/C21H21N3O3/c1-26-17-8-6-14(7-9-17)19-11-18(27-23-19)13-24-12-16-5-3-2-4-15(16)10-20(24)21(22)25/h2-9,11,20H,10,12-13H2,1H3,(H2,22,25)/t20-/m0/s1
InChIKeyVXOPOXVOYLREFQ-FQEVSTJZSA-N
MW363.42 g/mol
LogP2.76
Rot. Bonds5

About (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 24581914) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID24581914
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(-c2cc(CN3Cc4ccccc4C[C@H]3C(N)=O)on2)cc1
InChIInChI=1S/C21H21N3O3/c1-26-17-8-6-14(7-9-17)19-11-18(27-23-19)13-24-12-16-5-3-2-4-15(16)10-20(24)21(22)25/h2-9,11,20H,10,12-13H2,1H3,(H2,22,25)/t20-/m0/s1
InChIKeyVXOPOXVOYLREFQ-FQEVSTJZSA-N
XLogP2.76
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040166
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136583018
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
methyl 5-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylfuran-2-carboxylate
CID 42957758
(3R)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343776
(3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41157217
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99951668
[4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl] acetate
CID 46992453
methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99706083

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 24581914) is (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(-c2cc(CN3Cc4ccccc4C[C@H]3C(N)=O)on2)cc1.
What is the InChIKey of (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VXOPOXVOYLREFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-17-8-6-14(7-9-17)19-11-18(27-23-19)13-24-12-16-5-3-2-4-15(16)10-20(24)21(22)25/h2-9,11,20H,10,12-13H2,1H3,(H2,22,25)/t20-/m0/s1.
What are the key properties of (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24581914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).