2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

C21H21N9O — CID 53383697

IUPAC2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ncccc3C#N)CC1)C(=O)N2
InChIInChI=1S/C21H21N9O/c1-13-10-16-17(11-14(13)2)30-20(25-26-27-30)18(21(31)24-16)28-6-8-29(9-7-28)19-15(12-22)4-3-5-23-19/h3-5,10-11,18H,6-9H2,1-2H3,(H,24,31)
InChIKeyVTFWTCVNRFJHLQ-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.36
Rot. Bonds2

About 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 53383697) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID53383697
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ncccc3C#N)CC1)C(=O)N2
InChIInChI=1S/C21H21N9O/c1-13-10-16-17(11-14(13)2)30-20(25-26-27-30)18(21(31)24-16)28-6-8-29(9-7-28)19-15(12-22)4-3-5-23-19/h3-5,10-11,18H,6-9H2,1-2H3,(H,24,31)
InChIKeyVTFWTCVNRFJHLQ-UHFFFAOYSA-N
XLogP1.36
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 53383697) is 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc2c(cc1C)-n1nnnc1C(N1CCN(c3ncccc3C#N)CC1)C(=O)N2.
What is the InChIKey of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VTFWTCVNRFJHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c1-13-10-16-17(11-14(13)2)30-20(25-26-27-30)18(21(31)24-16)28-6-8-29(9-7-28)19-15(12-22)4-3-5-23-19/h3-5,10-11,18H,6-9H2,1-2H3,(H,24,31).
What are the key properties of 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 415.46 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 53383697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).