(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H22N4O3 — CID 97324930

IUPAC(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCO[C@H](C)c1noc(CNC(=O)[C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C17H22N4O3/c1-3-23-11(2)16-20-15(24-21-16)10-19-17(22)14-8-12-6-4-5-7-13(12)9-18-14/h4-7,11,14,18H,3,8-10H2,1-2H3,(H,19,22)/t11-,14+/m1/s1
InChIKeyODYXMFCNTJPVRM-RISCZKNCSA-N
MW330.39 g/mol
LogP1.50
Rot. Bonds6

About (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 97324930) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID97324930
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCO[C@H](C)c1noc(CNC(=O)[C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C17H22N4O3/c1-3-23-11(2)16-20-15(24-21-16)10-19-17(22)14-8-12-6-4-5-7-13(12)9-18-14/h4-7,11,14,18H,3,8-10H2,1-2H3,(H,19,22)/t11-,14+/m1/s1
InChIKeyODYXMFCNTJPVRM-RISCZKNCSA-N
XLogP1.50
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61163280
1-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methyl-1,3-dihydroinden-2-yl)urea
CID 97157377
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
(3R)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106416281
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
2,6-dichloro-N-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 96523969
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
N-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61283928
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 97324930) is (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCO[C@H](C)c1noc(CNC(=O)[C@@H]2Cc3ccccc3CN2)n1.
What is the InChIKey of (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ODYXMFCNTJPVRM-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-23-11(2)16-20-15(24-21-16)10-19-17(22)14-8-12-6-4-5-7-13(12)9-18-14/h4-7,11,14,18H,3,8-10H2,1-2H3,(H,19,22)/t11-,14+/m1/s1.
What are the key properties of (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 97324930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).