N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide

C18H16BrN3O3 — CID 4412949

IUPACN-(4-bromo-3-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCC1=C(C=CC(=C1)NC(=O)CCCN2C(=O)C3=C(C2=O)N=CC=C3)Br
InChIInChI=1S/C18H16BrN3O3/c1-11-10-12(6-7-14(11)19)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23)
InChIKeyDMXFDTGMHCMCRO-UHFFFAOYSA-N
MW402.20 g/mol
LogP2.40
Rot. Bonds5

About N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide

N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide (PubChem CID 4412949) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.20 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.

Molecular Properties

Compound NameN-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide
PubChem CID4412949
Molecular FormulaC18H16BrN3O3
Molecular Weight402.20 g/mol
Exact Mass401.04
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCC1=C(C=CC(=C1)NC(=O)CCCN2C(=O)C3=C(C2=O)N=CC=C3)Br
InChIInChI=1S/C18H16BrN3O3/c1-11-10-12(6-7-14(11)19)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23)
InChIKeyDMXFDTGMHCMCRO-UHFFFAOYSA-N
XLogP2.40
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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CID 25004070
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CID 44448761
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Frequently Asked Questions

What is the IUPAC name of N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide?
The IUPAC name of N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide (CID 4412949) is N-(4-bromo-3-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.
What is the SMILES notation for N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide?
The canonical SMILES for N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide is CC1=C(C=CC(=C1)NC(=O)CCCN2C(=O)C3=C(C2=O)N=CC=C3)Br.
What is the InChIKey of N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide?
The InChIKey is DMXFDTGMHCMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-11-10-12(6-7-14(11)19)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23).
What are the key properties of N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide?
N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide has a molecular weight of 402.20 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide is sourced from PubChem (CID 4412949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).