4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

C29H29N7O — CID 118647592

IUPAC4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN1C(=O)CC2=C1C=CC(=C2)C3=C(N=C(C4=CN=CN43)N5CCC(CC5)N(C)C)C6=CC=C(C=C6)C#N
InChIInChI=1S/C29H29N7O/c1-33(2)23-10-12-35(13-11-23)29-25-17-31-18-36(25)28(27(32-29)20-6-4-19(16-30)5-7-20)21-8-9-24-22(14-21)15-26(37)34(24)3/h4-9,14,17-18,23H,10-13,15H2,1-3H3
InChIKeyJHKLWOKJDWYUNQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.90
Rot. Bonds4

About 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 118647592) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID118647592
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN1C(=O)CC2=C1C=CC(=C2)C3=C(N=C(C4=CN=CN43)N5CCC(CC5)N(C)C)C6=CC=C(C=C6)C#N
InChIInChI=1S/C29H29N7O/c1-33(2)23-10-12-35(13-11-23)29-25-17-31-18-36(25)28(27(32-29)20-6-4-19(16-30)5-7-20)21-8-9-24-22(14-21)15-26(37)34(24)3/h4-9,14,17-18,23H,10-13,15H2,1-3H3
InChIKeyJHKLWOKJDWYUNQ-UHFFFAOYSA-N
XLogP3.90
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity871

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 118647592) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is CN1C(=O)CC2=C1C=CC(=C2)C3=C(N=C(C4=CN=CN43)N5CCC(CC5)N(C)C)C6=CC=C(C=C6)C#N.
What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is JHKLWOKJDWYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-33(2)23-10-12-35(13-11-23)29-25-17-31-18-36(25)28(27(32-29)20-6-4-19(16-30)5-7-20)21-8-9-24-22(14-21)15-26(37)34(24)3/h4-9,14,17-18,23H,10-13,15H2,1-3H3.
What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118647592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).