N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C25H23N3O3 — CID 118916583

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3noc4c3CCCC4)c3cnccc23)c1
InChIInChI=1S/C25H23N3O3/c1-30-18-6-4-5-16(13-18)19-10-9-17(22-15-26-12-11-20(19)22)14-27-25(29)24-21-7-2-3-8-23(21)31-28-24/h4-6,9-13,15H,2-3,7-8,14H2,1H3,(H,27,29)
InChIKeyVYGDLHIGDZHOSE-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.71
Rot. Bonds5

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 118916583) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID118916583
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3noc4c3CCCC4)c3cnccc23)c1
InChIInChI=1S/C25H23N3O3/c1-30-18-6-4-5-16(13-18)19-10-9-17(22-15-26-12-11-20(19)22)14-27-25(29)24-21-7-2-3-8-23(21)31-28-24/h4-6,9-13,15H,2-3,7-8,14H2,1H3,(H,27,29)
InChIKeyVYGDLHIGDZHOSE-UHFFFAOYSA-N
XLogP4.71
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 118916583) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3noc4c3CCCC4)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is VYGDLHIGDZHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-18-6-4-5-16(13-18)19-10-9-17(22-15-26-12-11-20(19)22)14-27-25(29)24-21-7-2-3-8-23(21)31-28-24/h4-6,9-13,15H,2-3,7-8,14H2,1H3,(H,27,29).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 118916583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).