N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

C24H27N7O2 — CID 138585612

IUPACN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1
InChIInChI=1S/C24H27N7O2/c1-15(2)31-8-6-16(7-9-31)24-26-21(14-33-24)23(32)27-22-11-19-10-17(4-5-18(19)12-25-22)20-13-30(3)29-28-20/h4-5,10-16H,6-9H2,1-3H3,(H,25,27,32)
InChIKeyGRZXIYSOIUKKAZ-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.86
Rot. Bonds5

About N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 138585612) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID138585612
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1
InChIInChI=1S/C24H27N7O2/c1-15(2)31-8-6-16(7-9-31)24-26-21(14-33-24)23(32)27-22-11-19-10-17(4-5-18(19)12-25-22)20-13-30(3)29-28-20/h4-5,10-16H,6-9H2,1-3H3,(H,25,27,32)
InChIKeyGRZXIYSOIUKKAZ-UHFFFAOYSA-N
XLogP3.86
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (CID 138585612) is N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is CC(C)N1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.
What is the InChIKey of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is GRZXIYSOIUKKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15(2)31-8-6-16(7-9-31)24-26-21(14-33-24)23(32)27-22-11-19-10-17(4-5-18(19)12-25-22)20-13-30(3)29-28-20/h4-5,10-16H,6-9H2,1-3H3,(H,25,27,32).
What are the key properties of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?
N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).