6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile

C18H22N6 — CID 73129410

IUPAC6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C)CC2C2(CCN(C)CC2)C1(C#N)C#N
InChIInChI=1S/C18H22N6/c1-23-7-4-17(5-8-23)15-10-24(2)6-3-13(15)14(9-19)16(22)18(17,11-20)12-21/h3,14-15,22H,4-8,10H2,1-2H3/b22-16+
InChIKeyDFCULCJCOCSVED-CJLVFECKSA-N
MW322.42 g/mol
LogP1.39
Rot. Bonds

About 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile

6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile (PubChem CID 73129410) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile
PubChem CID73129410
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C)CC2C2(CCN(C)CC2)C1(C#N)C#N
InChIInChI=1S/C18H22N6/c1-23-7-4-17(5-8-23)15-10-24(2)6-3-13(15)14(9-19)16(22)18(17,11-20)12-21/h3,14-15,22H,4-8,10H2,1-2H3/b22-16+
InChIKeyDFCULCJCOCSVED-CJLVFECKSA-N
XLogP1.39
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile?
The IUPAC name of 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile (CID 73129410) is 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile?
The canonical SMILES for 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C)CC2C2(CCN(C)CC2)C1(C#N)C#N.
What is the InChIKey of 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile?
The InChIKey is DFCULCJCOCSVED-CJLVFECKSA-N. The full InChI is InChI=1S/C18H22N6/c1-23-7-4-17(5-8-23)15-10-24(2)6-3-13(15)14(9-19)16(22)18(17,11-20)12-21/h3,14-15,22H,4-8,10H2,1-2H3/b22-16+.
What are the key properties of 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile?
6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile is sourced from PubChem (CID 73129410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).