5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine

C22H23N7O — CID 171362854

IUPAC5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCn1c(COc2cc(CNc3cccc4c(N)nccc34)ccn2)nnc1C1CC1
InChIInChI=1S/C22H23N7O/c1-29-19(27-28-22(29)15-5-6-15)13-30-20-11-14(7-9-24-20)12-26-18-4-2-3-17-16(18)8-10-25-21(17)23/h2-4,7-11,15,26H,5-6,12-13H2,1H3,(H2,23,25)
InChIKeyVCSMMVIIOANDQA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.41
Rot. Bonds7

About 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine

5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine (PubChem CID 171362854) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine
PubChem CID171362854
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCn1c(COc2cc(CNc3cccc4c(N)nccc34)ccn2)nnc1C1CC1
InChIInChI=1S/C22H23N7O/c1-29-19(27-28-22(29)15-5-6-15)13-30-20-11-14(7-9-24-20)12-26-18-4-2-3-17-16(18)8-10-25-21(17)23/h2-4,7-11,15,26H,5-6,12-13H2,1H3,(H2,23,25)
InChIKeyVCSMMVIIOANDQA-UHFFFAOYSA-N
XLogP3.41
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
5-N-[[2-[3-(1-methylimidazol-2-yl)propoxy]pyrimidin-5-yl]methyl]isoquinoline-1,5-diamine
CID 171362651
2-[[5-[4-(1-cyclohexylpyrazol-4-yl)cyclohexyl]-4-methyl-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine
CID 155261029
2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine
CID 162611915
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138481351
3-cyclopropyl-4-methyl-5-[(4-pyrazol-1-ylphenoxy)methyl]-1,2,4-triazole
CID 75522065
5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 171362748
5-N-[[6-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-pyridinyl]methyl]isoquinoline-1,5-diamine
CID 171362732
1-[2-fluoro-6-[(2-phenylmethoxy-4-pyridinyl)methylamino]phenyl]ethanone
CID 60505202
6-N-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,6-diamine
CID 171362814
3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91787662
6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane
CID 142544418

Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine (CID 171362854) is 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine is Cn1c(COc2cc(CNc3cccc4c(N)nccc34)ccn2)nnc1C1CC1.
What is the InChIKey of 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is VCSMMVIIOANDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-29-19(27-28-22(29)15-5-6-15)13-30-20-11-14(7-9-24-20)12-26-18-4-2-3-17-16(18)8-10-25-21(17)23/h2-4,7-11,15,26H,5-6,12-13H2,1H3,(H2,23,25).
What are the key properties of 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine?
5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methoxy]-4-pyridinyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 171362854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).