9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride

C21H25ClN6O — CID 45371120

IUPAC9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride
SMILESCC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn24)CN(C)CC3)cc1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-14(2)28-16-6-4-15(5-7-16)11-23-20-18(10-22)17-8-9-26(3)12-19(17)21-25-24-13-27(20)21;/h4-7,13-14,23H,8-9,11-12H2,1-3H3;1H
InChIKeyOEROTNKFBMECPV-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.41
Rot. Bonds5

About 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride

9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride (PubChem CID 45371120) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride
PubChem CID45371120
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride
SMILESCC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn24)CN(C)CC3)cc1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-14(2)28-16-6-4-15(5-7-16)11-23-20-18(10-22)17-8-9-26(3)12-19(17)21-25-24-13-27(20)21;/h4-7,13-14,23H,8-9,11-12H2,1-3H3;1H
InChIKeyOEROTNKFBMECPV-UHFFFAOYSA-N
XLogP3.41
TPSA78.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride?
The IUPAC name of 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride (CID 45371120) is 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride.
What is the SMILES notation for 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride?
The canonical SMILES for 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride is CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn24)CN(C)CC3)cc1.Cl.
What is the InChIKey of 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride?
The InChIKey is OEROTNKFBMECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.ClH/c1-14(2)28-16-6-4-15(5-7-16)11-23-20-18(10-22)17-8-9-26(3)12-19(17)21-25-24-13-27(20)21;/h4-7,13-14,23H,8-9,11-12H2,1-3H3;1H.
What are the key properties of 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride?
9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile;hydrochloride is sourced from PubChem (CID 45371120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).