6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile

C17H17N5 — CID 70340680

IUPAC6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile
SMILESN#CC1=C(N)C(N)(C#N)C(c2ccccc2)C2CNCC=C12
InChIInChI=1S/C17H17N5/c18-8-13-12-6-7-22-9-14(12)15(11-4-2-1-3-5-11)17(21,10-19)16(13)20/h1-6,14-15,22H,7,9,20-21H2
InChIKeyRBIHHLFNOBSDAI-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.89
Rot. Bonds1

About 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile

6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile (PubChem CID 70340680) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile.

Molecular Properties

Compound Name6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile
PubChem CID70340680
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile
SMILESN#CC1=C(N)C(N)(C#N)C(c2ccccc2)C2CNCC=C12
InChIInChI=1S/C17H17N5/c18-8-13-12-6-7-22-9-14(12)15(11-4-2-1-3-5-11)17(21,10-19)16(13)20/h1-6,14-15,22H,7,9,20-21H2
InChIKeyRBIHHLFNOBSDAI-UHFFFAOYSA-N
XLogP0.89
TPSA111.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile?
The IUPAC name of 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile (CID 70340680) is 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile.
What is the SMILES notation for 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile?
The canonical SMILES for 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile is N#CC1=C(N)C(N)(C#N)C(c2ccccc2)C2CNCC=C12.
What is the InChIKey of 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile?
The InChIKey is RBIHHLFNOBSDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c18-8-13-12-6-7-22-9-14(12)15(11-4-2-1-3-5-11)17(21,10-19)16(13)20/h1-6,14-15,22H,7,9,20-21H2.
What are the key properties of 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile?
6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile has a molecular weight of 291.36 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile is sourced from PubChem (CID 70340680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).