4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H14ClN3O4 — CID 169330002

IUPAC4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(COc3ccccc3Cl)c1)C(=O)NC2=O
InChIInChI=1S/C20H14ClN3O4/c21-14-6-1-2-7-15(14)28-10-11-4-3-5-12(8-11)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h1-9H,10,22H2,(H,23,26,27)
InChIKeyBNKNQNKHECFMKK-UHFFFAOYSA-N
MW395.80 g/mol
LogP2.54
Rot. Bonds4

About 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330002) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330002
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(COc3ccccc3Cl)c1)C(=O)NC2=O
InChIInChI=1S/C20H14ClN3O4/c21-14-6-1-2-7-15(14)28-10-11-4-3-5-12(8-11)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h1-9H,10,22H2,(H,23,26,27)
InChIKeyBNKNQNKHECFMKK-UHFFFAOYSA-N
XLogP2.54
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330485
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328528
2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
CID 168518591
4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330416
benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
CID 169330341
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
CID 169327797
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330002) is 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(COc3ccccc3Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BNKNQNKHECFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c21-14-6-1-2-7-15(14)28-10-11-4-3-5-12(8-11)24-16(25)9-13-17(18(24)22)20(27)23-19(13)26/h1-9H,10,22H2,(H,23,26,27).
What are the key properties of 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 395.80 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).