(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C19H19N3O4 — CID 166254766

IUPAC(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)Cn3nc(-c4ccccc4)ccc3=O)C[C@@H]21
InChIInChI=1S/C19H19N3O4/c23-16-7-6-15(12-4-2-1-3-5-12)20-22(16)11-17(24)21-9-8-13-14(10-21)18(13)19(25)26/h1-7,13-14,18H,8-11H2,(H,25,26)/t13-,14+,18-/m1/s1
InChIKeyRKAANSDEKJAYAY-QWQRMKEZSA-N
MW353.38 g/mol
LogP1.09
Rot. Bonds4

About (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 166254766) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID166254766
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)Cn3nc(-c4ccccc4)ccc3=O)C[C@@H]21
InChIInChI=1S/C19H19N3O4/c23-16-7-6-15(12-4-2-1-3-5-12)20-22(16)11-17(24)21-9-8-13-14(10-21)18(13)19(25)26/h1-7,13-14,18H,8-11H2,(H,25,26)/t13-,14+,18-/m1/s1
InChIKeyRKAANSDEKJAYAY-QWQRMKEZSA-N
XLogP1.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
(3S,4S)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950387
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
6-(4-bromophenyl)-2-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethyl]pyridazin-3-one
CID 52898852
2-[2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 52513916
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
2-[2-oxo-2-[(2R)-2-propan-2-ylpyrrolidin-1-yl]ethyl]-6-phenylpyridazin-3-one
CID 94824287
(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 95389667
(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52898523
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
3-hydroxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 156607565

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 166254766) is (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCN(C(=O)Cn3nc(-c4ccccc4)ccc3=O)C[C@@H]21.
What is the InChIKey of (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is RKAANSDEKJAYAY-QWQRMKEZSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-16-7-6-15(12-4-2-1-3-5-12)20-22(16)11-17(24)21-9-8-13-14(10-21)18(13)19(25)26/h1-7,13-14,18H,8-11H2,(H,25,26)/t13-,14+,18-/m1/s1.
What are the key properties of (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 166254766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).