N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide

C27H21N3O2 — CID 118916562

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1
InChIInChI=1S/C27H21N3O2/c1-32-21-6-2-4-18(14-21)22-9-8-20(26-17-29-13-11-24(22)26)16-30-27(31)25-7-3-5-19-15-28-12-10-23(19)25/h2-15,17H,16H2,1H3,(H,30,31)
InChIKeyPOMBSWGQCBSIRC-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.39
Rot. Bonds5

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide (PubChem CID 118916562) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide
PubChem CID118916562
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1
InChIInChI=1S/C27H21N3O2/c1-32-21-6-2-4-18(14-21)22-9-8-20(26-17-29-13-11-24(22)26)16-30-27(31)25-7-3-5-19-15-28-12-10-23(19)25/h2-15,17H,16H2,1H3,(H,30,31)
InChIKeyPOMBSWGQCBSIRC-UHFFFAOYSA-N
XLogP5.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide (CID 118916562) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide?
The InChIKey is POMBSWGQCBSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-32-21-6-2-4-18(14-21)22-9-8-20(26-17-29-13-11-24(22)26)16-30-27(31)25-7-3-5-19-15-28-12-10-23(19)25/h2-15,17H,16H2,1H3,(H,30,31).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 118916562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).