N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide

C17H17N5O4 — CID 169327801

IUPACN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C17H17N5O4/c1-21(2)8-12(23)19-9-4-3-5-10(6-9)22-13(24)7-11-14(15(22)18)17(26)20-16(11)25/h3-7H,8,18H2,1-2H3,(H,19,23)(H,20,25,26)
InChIKeyNEVTXOIZCZEJQW-UHFFFAOYSA-N
MW355.35 g/mol
LogP-0.20
Rot. Bonds4

About N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide (PubChem CID 169327801) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
PubChem CID169327801
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C17H17N5O4/c1-21(2)8-12(23)19-9-4-3-5-10(6-9)22-13(24)7-11-14(15(22)18)17(26)20-16(11)25/h3-7H,8,18H2,1-2H3,(H,19,23)(H,20,25,26)
InChIKeyNEVTXOIZCZEJQW-UHFFFAOYSA-N
XLogP-0.20
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
CID 169327797
N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169328395
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
CID 169329828
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329874
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 55797255
N-[3-[[2-(dimethylamino)acetyl]amino]phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 131897568
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-hydroxy-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 169330179

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide (CID 169327801) is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide?
The InChIKey is NEVTXOIZCZEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-21(2)8-12(23)19-9-4-3-5-10(6-9)22-13(24)7-11-14(15(22)18)17(26)20-16(11)25/h3-7H,8,18H2,1-2H3,(H,19,23)(H,20,25,26).
What are the key properties of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide?
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide has a molecular weight of 355.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 169327801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).