(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H25N3O3 — CID 95586050

IUPAC(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H]1CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCO1
InChIInChI=1S/C18H25N3O3/c1-2-15-11-20(7-8-24-15)17(22)12-21-10-14-6-4-3-5-13(14)9-16(21)18(19)23/h3-6,15-16H,2,7-12H2,1H3,(H2,19,23)/t15-,16-/m0/s1
InChIKeyVDJKVNOXKTWUNA-HOTGVXAUSA-N
MW331.42 g/mol
LogP0.54
Rot. Bonds4

About (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95586050) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95586050
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H]1CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCO1
InChIInChI=1S/C18H25N3O3/c1-2-15-11-20(7-8-24-15)17(22)12-21-10-14-6-4-3-5-13(14)9-16(21)18(19)23/h3-6,15-16H,2,7-12H2,1H3,(H2,19,23)/t15-,16-/m0/s1
InChIKeyVDJKVNOXKTWUNA-HOTGVXAUSA-N
XLogP0.54
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95284341
(3R)-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343770
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56810198
(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934493
1-ethyl-3-[2-(2-ethylmorpholin-4-yl)-2-oxoethyl]benzimidazol-2-one
CID 43070571
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267
(3S)-2-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24567867
4-amino-1-(2-ethylmorpholin-4-yl)-4-phenylbutan-1-one
CID 63324245
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)ethanone
CID 43562198
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 120980475

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95586050) is (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@H]1CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCO1.
What is the InChIKey of (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VDJKVNOXKTWUNA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-15-11-20(7-8-24-15)17(22)12-21-10-14-6-4-3-5-13(14)9-16(21)18(19)23/h3-6,15-16H,2,7-12H2,1H3,(H2,19,23)/t15-,16-/m0/s1.
What are the key properties of (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95586050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).