9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

C22H20N6O — CID 29111296

IUPAC9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
SMILESN#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
InChIKeyQBTUKQKTXYTWPD-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.36
Rot. Bonds5

About 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile (PubChem CID 29111296) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile.

Molecular Properties

Compound Name9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
PubChem CID29111296
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
SMILESN#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
InChIKeyQBTUKQKTXYTWPD-UHFFFAOYSA-N
XLogP3.36
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile?
The IUPAC name of 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile (CID 29111296) is 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile.
What is the SMILES notation for 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile?
The canonical SMILES for 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile is N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile?
The InChIKey is QBTUKQKTXYTWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2.
What are the key properties of 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile?
9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5-(furan-2-ylmethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile is sourced from PubChem (CID 29111296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).