N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide

C19H21N5O2 — CID 138559181

IUPACN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CCOCC4)cc3c2)n1C
InChIInChI=1S/C19H21N5O2/c1-13-20-12-17(23(13)2)14-3-4-15-11-21-18(10-16(15)9-14)22-19(25)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyROCBPXRBDJBMDL-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.81
Rot. Bonds2

About N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide

N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide (PubChem CID 138559181) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide
PubChem CID138559181
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CCOCC4)cc3c2)n1C
InChIInChI=1S/C19H21N5O2/c1-13-20-12-17(23(13)2)14-3-4-15-11-21-18(10-16(15)9-14)22-19(25)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyROCBPXRBDJBMDL-UHFFFAOYSA-N
XLogP2.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide?
The IUPAC name of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide (CID 138559181) is N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)N4CCOCC4)cc3c2)n1C.
What is the InChIKey of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide?
The InChIKey is ROCBPXRBDJBMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-20-12-17(23(13)2)14-3-4-15-11-21-18(10-16(15)9-14)22-19(25)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,21,22,25).
What are the key properties of N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide?
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 138559181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).