N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide

C26H28N2O2 — CID 118916631

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC34CCCCC4)c3cnccc23)c1
InChIInChI=1S/C26H28N2O2/c1-30-20-7-5-6-18(14-20)21-9-8-19(23-17-27-13-10-22(21)23)16-28-25(29)24-15-26(24)11-3-2-4-12-26/h5-10,13-14,17,24H,2-4,11-12,15-16H2,1H3,(H,28,29)
InChIKeyXJEGKCQCXDJWIP-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.50
Rot. Bonds5

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide (PubChem CID 118916631) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide
PubChem CID118916631
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC34CCCCC4)c3cnccc23)c1
InChIInChI=1S/C26H28N2O2/c1-30-20-7-5-6-18(14-20)21-9-8-19(23-17-27-13-10-22(21)23)16-28-25(29)24-15-26(24)11-3-2-4-12-26/h5-10,13-14,17,24H,2-4,11-12,15-16H2,1H3,(H,28,29)
InChIKeyXJEGKCQCXDJWIP-UHFFFAOYSA-N
XLogP5.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide (CID 118916631) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC34CCCCC4)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide?
The InChIKey is XJEGKCQCXDJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-30-20-7-5-6-18(14-20)21-9-8-19(23-17-27-13-10-22(21)23)16-28-25(29)24-15-26(24)11-3-2-4-12-26/h5-10,13-14,17,24H,2-4,11-12,15-16H2,1H3,(H,28,29).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]spiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 118916631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).