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

C29H41N3O4 — CID 169327233

IUPAC4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCCCCCCCCCCCCCCOc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C29H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-36-23-18-16-22(17-19-23)32-25(33)21-24-26(27(32)30)29(35)31-28(24)34/h16-19,21H,2-15,20,30H2,1H3,(H,31,34,35)
InChIKeyALTQBGAKNFRSSU-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.16
Rot. Bonds17

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

4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327233) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327233
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCCCCCCCCCCCCCCCCOc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C29H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-36-23-18-16-22(17-19-23)32-25(33)21-24-26(27(32)30)29(35)31-28(24)34/h16-19,21H,2-15,20,30H2,1H3,(H,31,34,35)
InChIKeyALTQBGAKNFRSSU-UHFFFAOYSA-N
XLogP6.16
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329403
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide
CID 169328039
4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-amino-5-(4-ethoxy-3-pyrrol-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328403
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169331541
4-amino-5-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328860
4-amino-5-(4-methyl-2-oxo-1H-quinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329453
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-ethoxyphenyl]acetamide
CID 169327446
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327233) is 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CCCCCCCCCCCCCCCCOc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ALTQBGAKNFRSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-36-23-18-16-22(17-19-23)32-25(33)21-24-26(27(32)30)29(35)31-28(24)34/h16-19,21H,2-15,20,30H2,1H3,(H,31,34,35).
What are the key properties of 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 495.66 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).