1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea

C21H17N5O5 — CID 169329900

IUPAC1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C21H17N5O5/c1-31-14-8-4-12(5-9-14)24-21(30)23-11-2-6-13(7-3-11)26-16(27)10-15-17(18(26)22)20(29)25-19(15)28/h2-10H,22H2,1H3,(H2,23,24,30)(H,25,28,29)
InChIKeyIVHCQJYOIFJQDP-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea

1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 169329900) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID169329900
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1
InChIInChI=1S/C21H17N5O5/c1-31-14-8-4-12(5-9-14)24-21(30)23-11-2-6-13(7-3-11)26-16(27)10-15-17(18(26)22)20(29)25-19(15)28/h2-10H,22H2,1H3,(H2,23,24,30)(H,25,28,29)
InChIKeyIVHCQJYOIFJQDP-UHFFFAOYSA-N
XLogP1.96
TPSA144.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.96
H-Bond Donors ≤ 54
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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-amino-5-[3-(2-hydroxyethyl)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329378
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(3,4-dimethoxyphenyl)benzamide
CID 169331409
4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327233
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]methanesulfonamide
CID 169327804
4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327970
1,3-bis(4-methoxyphenyl)urea
CID 139045428
4-amino-5-[4-[(4-fluorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea (CID 169329900) is 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is IVHCQJYOIFJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-31-14-8-4-12(5-9-14)24-21(30)23-11-2-6-13(7-3-11)26-16(27)10-15-17(18(26)22)20(29)25-19(15)28/h2-10H,22H2,1H3,(H2,23,24,30)(H,25,28,29).
What are the key properties of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea?
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 419.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 169329900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).