N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide

C26H20N4O3 — CID 167938401

IUPACN-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1cnco1
InChIInChI=1S/C26H20N4O3/c31-25(22-13-27-12-20-7-3-4-8-21(20)22)30-23(14-29-26(32)24-15-28-16-33-24)19-10-9-17-5-1-2-6-18(17)11-19/h1-13,15-16,23H,14H2,(H,29,32)(H,30,31)
InChIKeyAFUIOUPKXCWMAT-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.28
Rot. Bonds6

About N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide

N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide (PubChem CID 167938401) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide
PubChem CID167938401
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC NameN-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1cnco1
InChIInChI=1S/C26H20N4O3/c31-25(22-13-27-12-20-7-3-4-8-21(20)22)30-23(14-29-26(32)24-15-28-16-33-24)19-10-9-17-5-1-2-6-18(17)11-19/h1-13,15-16,23H,14H2,(H,29,32)(H,30,31)
InChIKeyAFUIOUPKXCWMAT-UHFFFAOYSA-N
XLogP4.28
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide (CID 167938401) is N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide is O=C(NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1cnco1.
What is the InChIKey of N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is AFUIOUPKXCWMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c31-25(22-13-27-12-20-7-3-4-8-21(20)22)30-23(14-29-26(32)24-15-28-16-33-24)19-10-9-17-5-1-2-6-18(17)11-19/h1-13,15-16,23H,14H2,(H,29,32)(H,30,31).
What are the key properties of N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide?
N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 167938401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).