2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile

C28H24N4O2 — CID 10367447

IUPAC2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
SMILESCC(C#N)C(C(=O)c1nccc2ccccc12)C(C)CC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C28H24N4O2/c1-18(15-25(33)32-14-12-21-8-3-5-9-22(21)24(32)17-30)26(19(2)16-29)28(34)27-23-10-6-4-7-20(23)11-13-31-27/h3-14,18-19,24,26H,15H2,1-2H3
InChIKeyMGOKKNHITBLGSD-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.30
Rot. Bonds6

About 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile

2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile (PubChem CID 10367447) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
PubChem CID10367447
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
SMILESCC(C#N)C(C(=O)c1nccc2ccccc12)C(C)CC(=O)N1C=Cc2ccccc2C1C#N
InChIInChI=1S/C28H24N4O2/c1-18(15-25(33)32-14-12-21-8-3-5-9-22(21)24(32)17-30)26(19(2)16-29)28(34)27-23-10-6-4-7-20(23)11-13-31-27/h3-14,18-19,24,26H,15H2,1-2H3
InChIKeyMGOKKNHITBLGSD-UHFFFAOYSA-N
XLogP5.30
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile (CID 10367447) is 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile is CC(C#N)C(C(=O)c1nccc2ccccc12)C(C)CC(=O)N1C=Cc2ccccc2C1C#N.
What is the InChIKey of 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile?
The InChIKey is MGOKKNHITBLGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-18(15-25(33)32-14-12-21-8-3-5-9-22(21)24(32)17-30)26(19(2)16-29)28(34)27-23-10-6-4-7-20(23)11-13-31-27/h3-14,18-19,24,26H,15H2,1-2H3.
What are the key properties of 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile?
2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile has a molecular weight of 448.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 10367447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).