4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H14ClN3O5 — CID 169329813

IUPAC4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(Oc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2Cl)cc1
InChIInChI=1S/C20H14ClN3O5/c1-28-11-3-5-12(6-4-11)29-15-7-2-10(8-14(15)21)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h2-9H,22H2,1H3,(H,23,26,27)
InChIKeyCBXIJJABXSFBGE-UHFFFAOYSA-N
MW411.80 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329813) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329813
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(Oc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2Cl)cc1
InChIInChI=1S/C20H14ClN3O5/c1-28-11-3-5-12(6-4-11)29-15-7-2-10(8-14(15)21)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h2-9H,22H2,1H3,(H,23,26,27)
InChIKeyCBXIJJABXSFBGE-UHFFFAOYSA-N
XLogP2.76
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327206
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzenesulfonamide
CID 169329629
4-amino-5-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328528
4-amino-5-[3-chloro-4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329435
4-amino-5-(3-bromo-5-chloro-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328241
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329813) is 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1ccc(Oc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2Cl)cc1.
What is the InChIKey of 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CBXIJJABXSFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-28-11-3-5-12(6-4-11)29-15-7-2-10(8-14(15)21)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h2-9H,22H2,1H3,(H,23,26,27).
What are the key properties of 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 411.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).