2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one

C23H30N4O2 — CID 123254459

IUPAC2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NC(c3cccnc3)N3CCOCC3)cc(C)c2C1=O
InChIInChI=1S/C23H30N4O2/c1-3-4-8-27-16-19-14-20(13-17(2)21(19)23(27)28)25-22(18-6-5-7-24-15-18)26-9-11-29-12-10-26/h5-7,13-15,22,25H,3-4,8-12,16H2,1-2H3
InChIKeyVRVMCJMZKJZVDU-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.59
Rot. Bonds7

About 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one

2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one (PubChem CID 123254459) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one
PubChem CID123254459
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NC(c3cccnc3)N3CCOCC3)cc(C)c2C1=O
InChIInChI=1S/C23H30N4O2/c1-3-4-8-27-16-19-14-20(13-17(2)21(19)23(27)28)25-22(18-6-5-7-24-15-18)26-9-11-29-12-10-26/h5-7,13-15,22,25H,3-4,8-12,16H2,1-2H3
InChIKeyVRVMCJMZKJZVDU-UHFFFAOYSA-N
XLogP3.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one 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 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one (CID 123254459) is 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one is CCCCN1Cc2cc(NC(c3cccnc3)N3CCOCC3)cc(C)c2C1=O.
What is the InChIKey of 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one?
The InChIKey is VRVMCJMZKJZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-4-8-27-16-19-14-20(13-17(2)21(19)23(27)28)25-22(18-6-5-7-24-15-18)26-9-11-29-12-10-26/h5-7,13-15,22,25H,3-4,8-12,16H2,1-2H3.
What are the key properties of 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one?
2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 123254459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).