9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C27H23N3O5 — CID 67487280

IUPAC9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(Cc2ccc3c(c2)OCO3)C4=O)c1
InChIInChI=1S/C27H23N3O5/c1-32-16-7-9-21(33-2)19(11-16)17-4-3-5-18-25(28)24-20(29-26(17)18)13-30(27(24)31)12-15-6-8-22-23(10-15)35-14-34-22/h3-11H,12-14H2,1-2H3,(H2,28,29)
InChIKeyUUUGMMGDFXETMF-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.39
Rot. Bonds5

About 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 67487280) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID67487280
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(Cc2ccc3c(c2)OCO3)C4=O)c1
InChIInChI=1S/C27H23N3O5/c1-32-16-7-9-21(33-2)19(11-16)17-4-3-5-18-25(28)24-20(29-26(17)18)13-30(27(24)31)12-15-6-8-22-23(10-15)35-14-34-22/h3-11H,12-14H2,1-2H3,(H2,28,29)
InChIKeyUUUGMMGDFXETMF-UHFFFAOYSA-N
XLogP4.39
TPSA96.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-amino-5-(2,5-dimethoxyphenyl)-2-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 54581334
9-amino-5-(2,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl]pyrrolo[3,4-b]quinolin-1-ol
CID 136625690
9-amino-5-(2-fluoro-6-methoxyphenyl)-2-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 25129986
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295856
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
2-chloro-6-[(4-methoxyphenyl)methyl]-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129071703
5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172870909
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one
CID 25131332
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174598061
1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925268

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 67487280) is 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(Cc2ccc3c(c2)OCO3)C4=O)c1.
What is the InChIKey of 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is UUUGMMGDFXETMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-32-16-7-9-21(33-2)19(11-16)17-4-3-5-18-25(28)24-20(29-26(17)18)13-30(27(24)31)12-15-6-8-22-23(10-15)35-14-34-22/h3-11H,12-14H2,1-2H3,(H2,28,29).
What are the key properties of 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 469.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 67487280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).