3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide

C18H18N4O4 — CID 169327714

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C18H18N4O4/c1-3-6-20-16(24)10-5-4-9(2)12(7-10)22-13(23)8-11-14(15(22)19)18(26)21-17(11)25/h4-5,7-8H,3,6,19H2,1-2H3,(H,20,24)(H,21,25,26)
InChIKeyCEBBKMAWWMNKNN-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.75
Rot. Bonds4

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide (PubChem CID 169327714) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide
PubChem CID169327714
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C18H18N4O4/c1-3-6-20-16(24)10-5-4-9(2)12(7-10)22-13(23)8-11-14(15(22)19)18(26)21-17(11)25/h4-5,7-8H,3,6,19H2,1-2H3,(H,20,24)(H,21,25,26)
InChIKeyCEBBKMAWWMNKNN-UHFFFAOYSA-N
XLogP0.75
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
CID 169327712
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331055
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 169328413
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 169329964

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide (CID 169327714) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide?
The InChIKey is CEBBKMAWWMNKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-3-6-20-16(24)10-5-4-9(2)12(7-10)22-13(23)8-11-14(15(22)19)18(26)21-17(11)25/h4-5,7-8H,3,6,19H2,1-2H3,(H,20,24)(H,21,25,26).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide has a molecular weight of 354.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methyl-N-propylbenzamide is sourced from PubChem (CID 169327714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).