6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

C35H46N8O2 — CID 158369212

IUPAC6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
SMILESCCCCCCCCCCNCc1ccc2c(N)nccc2c1.Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)nn3)cc2)c1
InChIInChI=1S/C20H31N3.C15H15N5O2/c1-2-3-4-5-6-7-8-9-13-22-16-17-10-11-19-18(15-17)12-14-23-20(19)21;1-11-6-16-19(7-11)8-12-2-4-13(5-3-12)9-20-10-14(15(21)22)17-18-20/h10-12,14-15,22H,2-9,13,16H2,1H3,(H2,21,23);2-7,10H,8-9H2,1H3,(H,21,22)
InChIKeyGUKDGTNBDALPPQ-UHFFFAOYSA-N
MW610.81 g/mol
LogP6.63
Rot. Bonds16

About 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid

6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 158369212) has the molecular formula C35H46N8O2 and a molecular weight of 610.81 g/mol. Its IUPAC name is 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
PubChem CID158369212
Molecular FormulaC35H46N8O2
Molecular Weight610.81 g/mol
Exact Mass610.37
IUPAC Name6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
SMILESCCCCCCCCCCNCc1ccc2c(N)nccc2c1.Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)nn3)cc2)c1
InChIInChI=1S/C20H31N3.C15H15N5O2/c1-2-3-4-5-6-7-8-9-13-22-16-17-10-11-19-18(15-17)12-14-23-20(19)21;1-11-6-16-19(7-11)8-12-2-4-13(5-3-12)9-20-10-14(15(21)22)17-18-20/h10-12,14-15,22H,2-9,13,16H2,1H3,(H2,21,23);2-7,10H,8-9H2,1H3,(H,21,22)
InChIKeyGUKDGTNBDALPPQ-UHFFFAOYSA-N
XLogP6.63
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid (CID 158369212) is 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is CCCCCCCCCCNCc1ccc2c(N)nccc2c1.Cc1cnn(Cc2ccc(Cn3cc(C(=O)O)nn3)cc2)c1.
What is the InChIKey of 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is GUKDGTNBDALPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3.C15H15N5O2/c1-2-3-4-5-6-7-8-9-13-22-16-17-10-11-19-18(15-17)12-14-23-20(19)21;1-11-6-16-19(7-11)8-12-2-4-13(5-3-12)9-20-10-14(15(21)22)17-18-20/h10-12,14-15,22H,2-9,13,16H2,1H3,(H2,21,23);2-7,10H,8-9H2,1H3,(H,21,22).
What are the key properties of 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid?
6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 610.81 g/mol, XLogP of 6.63, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158369212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).