4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile

C20H17N5O3 — CID 6609951

IUPAC4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2C=CC3C(=O)NC(=O)C3N2Nc2ccccn2)cc1
InChIInChI=1S/C20H17N5O3/c21-11-12-4-6-13(7-5-12)18(26)15-9-8-14-17(20(28)23-19(14)27)25(15)24-16-3-1-2-10-22-16/h1-10,14-15,17-18,26H,(H,22,24)(H,23,27,28)
InChIKeyLBCFMAZHNOQERO-UHFFFAOYSA-N
MW375.39 g/mol
LogP0.90
Rot. Bonds4

About 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile

4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile (PubChem CID 6609951) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
PubChem CID6609951
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2C=CC3C(=O)NC(=O)C3N2Nc2ccccn2)cc1
InChIInChI=1S/C20H17N5O3/c21-11-12-4-6-13(7-5-12)18(26)15-9-8-14-17(20(28)23-19(14)27)25(15)24-16-3-1-2-10-22-16/h1-10,14-15,17-18,26H,(H,22,24)(H,23,27,28)
InChIKeyLBCFMAZHNOQERO-UHFFFAOYSA-N
XLogP0.90
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile (CID 6609951) is 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile is N#Cc1ccc(C(O)C2C=CC3C(=O)NC(=O)C3N2Nc2ccccn2)cc1.
What is the InChIKey of 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The InChIKey is LBCFMAZHNOQERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c21-11-12-4-6-13(7-5-12)18(26)15-9-8-14-17(20(28)23-19(14)27)25(15)24-16-3-1-2-10-22-16/h1-10,14-15,17-18,26H,(H,22,24)(H,23,27,28).
What are the key properties of 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile has a molecular weight of 375.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,7-dioxo-1-(pyridin-2-ylamino)-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 6609951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).