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

C22H18N4O4 — CID 169327797

IUPACN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
SMILESNc1c2c(cc(=O)n1-c1cccc(NC(=O)CCc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C22H18N4O4/c23-20-19-16(21(29)25-22(19)30)12-18(28)26(20)15-8-4-7-14(11-15)24-17(27)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,23H2,(H,24,27)(H,25,29,30)
InChIKeyUIKMIHHFCUVTMM-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.87
Rot. Bonds5

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

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide (PubChem CID 169327797) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
PubChem CID169327797
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
SMILESNc1c2c(cc(=O)n1-c1cccc(NC(=O)CCc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C22H18N4O4/c23-20-19-16(21(29)25-22(19)30)12-18(28)26(20)15-8-4-7-14(11-15)24-17(27)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,23H2,(H,24,27)(H,25,29,30)
InChIKeyUIKMIHHFCUVTMM-UHFFFAOYSA-N
XLogP1.87
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.87
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

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-(dimethylamino)acetamide
CID 169327801
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
N-[(4E)-4-ethylidene-1,3-dioxoisoquinolin-6-yl]-3-phenylpropanamide
CID 70790656
4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814565
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide (CID 169327797) is N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide is Nc1c2c(cc(=O)n1-c1cccc(NC(=O)CCc3ccccc3)c1)C(=O)NC2=O.
What is the InChIKey of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide?
The InChIKey is UIKMIHHFCUVTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-20-19-16(21(29)25-22(19)30)12-18(28)26(20)15-8-4-7-14(11-15)24-17(27)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10,23H2,(H,24,27)(H,25,29,30).
What are the key properties of N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide?
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide has a molecular weight of 402.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-phenylpropanamide is sourced from PubChem (CID 169327797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).