(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile

C20H18N6O — CID 11898430

IUPAC(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@H]2CCN(C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H18N6O/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/h2-5,12-13,15,24H,6-7,9H2,1H3,(H,25,27)/b24-17+/t12-,13?,15-,20-/m1/s1
InChIKeyGLKUTPXXHDGFHB-UHYIZOOSSA-N
MW358.41 g/mol
LogP1.65
Rot. Bonds

About (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile

(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile (PubChem CID 11898430) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
PubChem CID11898430
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@H]2CCN(C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H18N6O/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/h2-5,12-13,15,24H,6-7,9H2,1H3,(H,25,27)/b24-17+/t12-,13?,15-,20-/m1/s1
InChIKeyGLKUTPXXHDGFHB-UHYIZOOSSA-N
XLogP1.65
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-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
(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
(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
CID 135002693
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 73130085
(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
CID 101474693
2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 3762349
(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
(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'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 91962311
(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 98882099
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 (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile?
The IUPAC name of (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) is (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile.
What is the SMILES notation for (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile?
The canonical SMILES for (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)[C@H]2CCN(C)C[C@H]2[C@]2(C(=O)Nc3ccccc32)C1(C#N)C#N.
What is the InChIKey of (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile?
The InChIKey is GLKUTPXXHDGFHB-UHYIZOOSSA-N. The full InChI is InChI=1S/C20H18N6O/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/h2-5,12-13,15,24H,6-7,9H2,1H3,(H,25,27)/b24-17+/t12-,13?,15-,20-/m1/s1.
What are the key properties of (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile?
(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile has a molecular weight of 358.41 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile is sourced from PubChem (CID 11898430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).