1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid

C18H16N4O4 — CID 176715839

IUPAC1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=Cc1cnc2c(ccn2C2=CC=C(C(=O)NC3(C(=O)O)CC3)NC2)c1
InChIInChI=1S/C18H16N4O4/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26/h1-3,6-8,10,19H,4-5,9H2,(H,21,24)(H,25,26)
InChIKeyDUPPMYHKNBKMHF-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.91
Rot. Bonds5

About 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 176715839) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID176715839
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=Cc1cnc2c(ccn2C2=CC=C(C(=O)NC3(C(=O)O)CC3)NC2)c1
InChIInChI=1S/C18H16N4O4/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26/h1-3,6-8,10,19H,4-5,9H2,(H,21,24)(H,25,26)
InChIKeyDUPPMYHKNBKMHF-UHFFFAOYSA-N
XLogP0.91
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 176715839) is 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid is O=Cc1cnc2c(ccn2C2=CC=C(C(=O)NC3(C(=O)O)CC3)NC2)c1.
What is the InChIKey of 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is DUPPMYHKNBKMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26/h1-3,6-8,10,19H,4-5,9H2,(H,21,24)(H,25,26).
What are the key properties of 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176715839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).