4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile

C30H31N7 — CID 137470110

About 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 137470110) has the molecular formula C30H31N7 and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
• PubChem CID: 137470110
• Molecular Formula: C30H31N7
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.26
• IUPAC Name: 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
• SMILES: C=Nc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)c3cncn23)cc1/C=C\C
• InChI: InChI=1S/C30H31N7/c1-5-6-23-17-24(11-12-26(23)32-2)29-28(22-9-7-21(18-31)8-10-22)34-30(27-19-33-20-37(27)29)36-15-13-25(14-16-36)35(3)4/h5-12,17,19-20,25H,2,13-16H2,1,3-4H3/b6-5-
• InChIKey: KQCMTMLXEPEYOR-WAYWQWQTSA-N
• XLogP: 5.83
• TPSA: 72.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?

The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 137470110) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?

The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile is C=Nc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)c3cncn23)cc1/C=C\C.

What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?

The InChIKey is KQCMTMLXEPEYOR-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H31N7/c1-5-6-23-17-24(11-12-26(23)32-2)29-28(22-9-7-21(18-31)8-10-22)34-30(27-19-33-20-37(27)29)36-15-13-25(14-16-36)35(3)4/h5-12,17,19-20,25H,2,13-16H2,1,3-4H3/b6-5-.

What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile?

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 489.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[4-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 137470110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).