2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide

C23H23N5O3 — CID 91639662

IUPAC2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)Nc2n[nH]c(C(C)C)n2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-14(2)20-24-23(27-26-20)25-21(29)18-13-28(12-15-8-4-7-11-19(15)31-3)22(30)17-10-6-5-9-16(17)18/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyRMKSRVKDWWIPQE-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.55
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide

2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide (PubChem CID 91639662) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
PubChem CID91639662
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)Nc2n[nH]c(C(C)C)n2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-14(2)20-24-23(27-26-20)25-21(29)18-13-28(12-15-8-4-7-11-19(15)31-3)22(30)17-10-6-5-9-16(17)18/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyRMKSRVKDWWIPQE-UHFFFAOYSA-N
XLogP3.55
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide (CID 91639662) is 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide is COc1ccccc1Cn1cc(C(=O)Nc2n[nH]c(C(C)C)n2)c2ccccc2c1=O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The InChIKey is RMKSRVKDWWIPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14(2)20-24-23(27-26-20)25-21(29)18-13-28(12-15-8-4-7-11-19(15)31-3)22(30)17-10-6-5-9-16(17)18/h4-11,13-14H,12H2,1-3H3,(H2,24,25,26,27,29).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 91639662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).