N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

C26H30N8O3 — CID 121366568

About N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366568) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366568
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
• SMILES: COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2OC)nn1Cc1ccc(N2CCCC2)nc1
• InChI: InChI=1S/C26H30N8O3/c1-36-16-22-31-25(32-34(22)15-17-5-8-21(29-13-17)33-11-3-4-12-33)26(35)30-14-18-6-7-20-19(23(18)37-2)9-10-28-24(20)27/h5-10,13H,3-4,11-12,14-16H2,1-2H3,(H2,27,28)(H,30,35)
• InChIKey: BNWSMTDKPFIYLP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide (CID 121366568) is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2OC)nn1Cc1ccc(N2CCCC2)nc1.

What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is BNWSMTDKPFIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-36-16-22-31-25(32-34(22)15-17-5-8-21(29-13-17)33-11-3-4-12-33)26(35)30-14-18-6-7-20-19(23(18)37-2)9-10-28-24(20)27/h5-10,13H,3-4,11-12,14-16H2,1-2H3,(H2,27,28)(H,30,35).

What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).