6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

C24H24ClN7O — CID 137485149

IUPAC6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(C#N)n3)CC2)C1
InChIInChI=1S/C24H24ClN7O/c1-2-23(33)31-14-17-12-18(25)6-7-20(17)32-22(15-31)28-29-24(32)16-8-10-30(11-9-16)21-5-3-4-19(13-26)27-21/h3-7,12,16H,2,8-11,14-15H2,1H3
InChIKeyPEVWYYMFIQMIEN-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.82
Rot. Bonds3

About 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 137485149) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID137485149
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(C#N)n3)CC2)C1
InChIInChI=1S/C24H24ClN7O/c1-2-23(33)31-14-17-12-18(25)6-7-20(17)32-22(15-31)28-29-24(32)16-8-10-30(11-9-16)21-5-3-4-19(13-26)27-21/h3-7,12,16H,2,8-11,14-15H2,1H3
InChIKeyPEVWYYMFIQMIEN-UHFFFAOYSA-N
XLogP3.82
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile (CID 137485149) is 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile is CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(C#N)n3)CC2)C1.
What is the InChIKey of 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is PEVWYYMFIQMIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-2-23(33)31-14-17-12-18(25)6-7-20(17)32-22(15-31)28-29-24(32)16-8-10-30(11-9-16)21-5-3-4-19(13-26)27-21/h3-7,12,16H,2,8-11,14-15H2,1H3.
What are the key properties of 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 461.96 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 137485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).