3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one

C29H26N6O — CID 24863670

IUPAC3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIInChI=1S/C29H26N6O/c1-16-5-8-21-20(25(16)17-6-10-23-18(13-17)15-32-28(30-4)35-23)11-12-31-26(21)33-19-7-9-22-24(14-19)34-27(36)29(22,2)3/h5-15H,1-4H3,(H,31,33)(H,34,36)(H,30,32,35)
InChIKeyYEUIDIRYOPOAPU-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.17
Rot. Bonds4

About 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one

3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one (PubChem CID 24863670) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one
PubChem CID24863670
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIInChI=1S/C29H26N6O/c1-16-5-8-21-20(25(16)17-6-10-23-18(13-17)15-32-28(30-4)35-23)11-12-31-26(21)33-19-7-9-22-24(14-19)34-27(36)29(22,2)3/h5-15H,1-4H3,(H,31,33)(H,34,36)(H,30,32,35)
InChIKeyYEUIDIRYOPOAPU-UHFFFAOYSA-N
XLogP6.17
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one (CID 24863670) is 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1.
What is the InChIKey of 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one?
The InChIKey is YEUIDIRYOPOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c1-16-5-8-21-20(25(16)17-6-10-23-18(13-17)15-32-28(30-4)35-23)11-12-31-26(21)33-19-7-9-22-24(14-19)34-27(36)29(22,2)3/h5-15H,1-4H3,(H,31,33)(H,34,36)(H,30,32,35).
What are the key properties of 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one?
3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one has a molecular weight of 474.57 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[[6-methyl-5-[2-(methylamino)quinazolin-6-yl]isoquinolin-1-yl]amino]-1H-indol-2-one is sourced from PubChem (CID 24863670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).