N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide

C28H21N3O3 — CID 139269185

IUPACN-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
SMILESO=C(CO)c1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3cnccc23)c1
InChIInChI=1S/C28H21N3O3/c32-17-26(33)20-6-3-5-19(14-20)22-9-8-21(25-16-29-12-11-24(22)25)15-31-28(34)27-23-7-2-1-4-18(23)10-13-30-27/h1-14,16,32H,15,17H2,(H,31,34)
InChIKeyTTYHRNPCFNEFEH-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.55
Rot. Bonds6

About N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide

N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 139269185) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
PubChem CID139269185
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC NameN-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide
SMILESO=C(CO)c1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3cnccc23)c1
InChIInChI=1S/C28H21N3O3/c32-17-26(33)20-6-3-5-19(14-20)22-9-8-21(25-16-29-12-11-24(22)25)15-31-28(34)27-23-7-2-1-4-18(23)10-13-30-27/h1-14,16,32H,15,17H2,(H,31,34)
InChIKeyTTYHRNPCFNEFEH-UHFFFAOYSA-N
XLogP4.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide (CID 139269185) is N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide is O=C(CO)c1cccc(-c2ccc(CNC(=O)c3nccc4ccccc34)c3cnccc23)c1.
What is the InChIKey of N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is TTYHRNPCFNEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c32-17-26(33)20-6-3-5-19(14-20)22-9-8-21(25-16-29-12-11-24(22)25)15-31-28(34)27-23-7-2-1-4-18(23)10-13-30-27/h1-14,16,32H,15,17H2,(H,31,34).
What are the key properties of N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide?
N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(2-hydroxyacetyl)phenyl]isoquinolin-8-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 139269185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).