2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one

C32H34N4O2 — CID 173149618

IUPAC2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one
SMILESCC(C)(C)c1ccc(N2Cc3cccc(NCc4ccc5ncccc5c4)c3C2=O)cc1N1CCOCC1
InChIInChI=1S/C32H34N4O2/c1-32(2,3)26-11-10-25(19-29(26)35-14-16-38-17-15-35)36-21-24-6-4-8-28(30(24)31(36)37)34-20-22-9-12-27-23(18-22)7-5-13-33-27/h4-13,18-19,34H,14-17,20-21H2,1-3H3
InChIKeyYNJNSWIIMNFTHQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.14
Rot. Bonds5

About 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one

2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one (PubChem CID 173149618) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one
PubChem CID173149618
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one
SMILESCC(C)(C)c1ccc(N2Cc3cccc(NCc4ccc5ncccc5c4)c3C2=O)cc1N1CCOCC1
InChIInChI=1S/C32H34N4O2/c1-32(2,3)26-11-10-25(19-29(26)35-14-16-38-17-15-35)36-21-24-6-4-8-28(30(24)31(36)37)34-20-22-9-12-27-23(18-22)7-5-13-33-27/h4-13,18-19,34H,14-17,20-21H2,1-3H3
InChIKeyYNJNSWIIMNFTHQ-UHFFFAOYSA-N
XLogP6.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one (CID 173149618) is 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one is CC(C)(C)c1ccc(N2Cc3cccc(NCc4ccc5ncccc5c4)c3C2=O)cc1N1CCOCC1.
What is the InChIKey of 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one?
The InChIKey is YNJNSWIIMNFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-32(2,3)26-11-10-25(19-29(26)35-14-16-38-17-15-35)36-21-24-6-4-8-28(30(24)31(36)37)34-20-22-9-12-27-23(18-22)7-5-13-33-27/h4-13,18-19,34H,14-17,20-21H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one?
2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one has a molecular weight of 506.65 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-morpholin-4-ylphenyl)-7-(quinolin-6-ylmethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 173149618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).