(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile

C20H17N6O+ — CID 7103481

IUPAC(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H16N6O/c1-26-7-6-12-13(8-21)17(24)19(10-22,11-23)20(15(12)9-26)14-4-2-3-5-16(14)25-18(20)27/h2-6,13,15,24H,7,9H2,1H3,(H,25,27)/p+1/b24-17+/t13?,15-,20-/m1/s1
InChIKeyFPKDXFHXYXRRGM-HKVYUBCFSA-O
MW357.40 g/mol
LogP0.15
Rot. Bonds

About (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile

(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile (PubChem CID 7103481) has the molecular formula C20H17N6O+ and a molecular weight of 357.40 g/mol. Its IUPAC name is (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile.

Molecular Properties

Compound Name(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
PubChem CID7103481
Molecular FormulaC20H17N6O+
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H16N6O/c1-26-7-6-12-13(8-21)17(24)19(10-22,11-23)20(15(12)9-26)14-4-2-3-5-16(14)25-18(20)27/h2-6,13,15,24H,7,9H2,1H3,(H,25,27)/p+1/b24-17+/t13?,15-,20-/m1/s1
InChIKeyFPKDXFHXYXRRGM-HKVYUBCFSA-O
XLogP0.15
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile with MolForge

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Related Compounds

(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
CID 11859182
(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
CID 11898430
(4R,4aR,6S)-6-tert-butyl-2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 7307426
2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 73130085
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 1035636
2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 3762349
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
(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
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
2'-imino-2,4'-dioxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hexane]-1',5'-dicarbonitrile
CID 146680270

Frequently Asked Questions

What is the IUPAC name of (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile?
The IUPAC name of (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile (CID 7103481) is (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile.
What is the SMILES notation for (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile?
The canonical SMILES for (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N.
What is the InChIKey of (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile?
The InChIKey is FPKDXFHXYXRRGM-HKVYUBCFSA-O. The full InChI is InChI=1S/C20H16N6O/c1-26-7-6-12-13(8-21)17(24)19(10-22,11-23)20(15(12)9-26)14-4-2-3-5-16(14)25-18(20)27/h2-6,13,15,24H,7,9H2,1H3,(H,25,27)/p+1/b24-17+/t13?,15-,20-/m1/s1.
What are the key properties of (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile?
(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile has a molecular weight of 357.40 g/mol, XLogP of 0.15, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile is sourced from PubChem (CID 7103481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).