5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide

C29H28N4O3 — CID 76551393

IUPAC5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C1N=CC(c2ccc(NC(=O)N3Cc4ccc(CN5CCOCC5)cc4C3)cc2)c2ccccc21
InChIInChI=1S/C29H28N4O3/c34-28-26-4-2-1-3-25(26)27(16-30-28)21-7-9-24(10-8-21)31-29(35)33-18-22-6-5-20(15-23(22)19-33)17-32-11-13-36-14-12-32/h1-10,15-16,27H,11-14,17-19H2,(H,31,35)
InChIKeyCWMCZOSVIGHIKE-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.42
Rot. Bonds4

About 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide

5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 76551393) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID76551393
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C1N=CC(c2ccc(NC(=O)N3Cc4ccc(CN5CCOCC5)cc4C3)cc2)c2ccccc21
InChIInChI=1S/C29H28N4O3/c34-28-26-4-2-1-3-25(26)27(16-30-28)21-7-9-24(10-8-21)31-29(35)33-18-22-6-5-20(15-23(22)19-33)17-32-11-13-36-14-12-32/h1-10,15-16,27H,11-14,17-19H2,(H,31,35)
InChIKeyCWMCZOSVIGHIKE-UHFFFAOYSA-N
XLogP4.42
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 76551393) is 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C1N=CC(c2ccc(NC(=O)N3Cc4ccc(CN5CCOCC5)cc4C3)cc2)c2ccccc21.
What is the InChIKey of 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is CWMCZOSVIGHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-28-26-4-2-1-3-25(26)27(16-30-28)21-7-9-24(10-8-21)31-29(35)33-18-22-6-5-20(15-23(22)19-33)17-32-11-13-36-14-12-32/h1-10,15-16,27H,11-14,17-19H2,(H,31,35).
What are the key properties of 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethyl)-N-[4-(1-oxo-4H-isoquinolin-4-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 76551393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).