N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide

C21H22N4O3 — CID 144869224

IUPACN-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
SMILESC=C/C=C(\C=C)c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)cn1
InChIInChI=1S/C21H22N4O3/c1-4-7-14(5-2)17-10-9-15(12-22-17)23-18(26)13-25-11-6-8-16-19(25)21(28)24(3)20(16)27/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H,23,26)/b14-7+
InChIKeyUKIOLDVWIPMNNL-VGOFMYFVSA-N
MW378.43 g/mol
LogP2.12
Rot. Bonds6

About N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide

N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 144869224) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
PubChem CID144869224
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
SMILESC=C/C=C(\C=C)c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)cn1
InChIInChI=1S/C21H22N4O3/c1-4-7-14(5-2)17-10-9-15(12-22-17)23-18(26)13-25-11-6-8-16-19(25)21(28)24(3)20(16)27/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H,23,26)/b14-7+
InChIKeyUKIOLDVWIPMNNL-VGOFMYFVSA-N
XLogP2.12
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide?
The IUPAC name of N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide (CID 144869224) is N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide.
What is the SMILES notation for N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide?
The canonical SMILES for N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide is C=C/C=C(\C=C)c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)cn1.
What is the InChIKey of N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide?
The InChIKey is UKIOLDVWIPMNNL-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-7-14(5-2)17-10-9-15(12-22-17)23-18(26)13-25-11-6-8-16-19(25)21(28)24(3)20(16)27/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H,23,26)/b14-7+.
What are the key properties of N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide?
N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 144869224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).