2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide

C20H17N5O3 — CID 11891700

IUPAC2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\[C@H](C#N)C2=CCOC[C@@H]2[C@H](c2cccc(OCC(N)=O)c2)C1(C#N)C#N
InChIInChI=1S/C20H17N5O3/c21-7-15-14-4-5-27-8-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)28-9-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/b25-19+/t15-,16+,18+/m1/s1
InChIKeyGKUXWHPOIQJWPF-WOIAUBSUSA-N
MW375.39 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide

2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide (PubChem CID 11891700) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
PubChem CID11891700
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide
SMILES[H]/N=C1\[C@H](C#N)C2=CCOC[C@@H]2[C@H](c2cccc(OCC(N)=O)c2)C1(C#N)C#N
InChIInChI=1S/C20H17N5O3/c21-7-15-14-4-5-27-8-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)28-9-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/b25-19+/t15-,16+,18+/m1/s1
InChIKeyGKUXWHPOIQJWPF-WOIAUBSUSA-N
XLogP1.41
TPSA156.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide with MolForge

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Related Compounds

2-[4-[(5S,8S,8aR)-5,7,7-tricyano-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-8-yl]phenoxy]acetamide
CID 7307228
[(5R,8R,8aR)-8-[3-(2-amino-2-oxoethoxy)phenyl]-5,7,7-tricyano-3,5,8,8a-tetrahydro-1H-isothiochromen-6-ylidene]azanium
CID 7307291
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
CID 7236521
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
CID 7182729
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide (CID 11891700) is 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide is [H]/N=C1\[C@H](C#N)C2=CCOC[C@@H]2[C@H](c2cccc(OCC(N)=O)c2)C1(C#N)C#N.
What is the InChIKey of 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide?
The InChIKey is GKUXWHPOIQJWPF-WOIAUBSUSA-N. The full InChI is InChI=1S/C20H17N5O3/c21-7-15-14-4-5-27-8-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)28-9-17(24)26/h1-4,6,15-16,18,25H,5,8-9H2,(H2,24,26)/b25-19+/t15-,16+,18+/m1/s1.
What are the key properties of 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide?
2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide has a molecular weight of 375.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R,8R,8aR)-5,7,7-tricyano-6-imino-3,5,8,8a-tetrahydro-1H-isochromen-8-yl]phenoxy]acetamide is sourced from PubChem (CID 11891700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).