(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C20H17N3O3 — CID 70215915

IUPAC(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESO=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H17N3O3/c24-19-16-17-14(10-22-16)8-13(18(20(25)26)23(17)19)6-5-11-7-12-3-1-2-4-15(12)21-9-11/h1-7,9,14,16-17,22H,8,10H2,(H,25,26)/b6-5+/t14-,16+,17-/m1/s1
InChIKeyPEJAFEBAKVTWPZ-BJUDOINKSA-N
MW347.37 g/mol
LogP1.79
Rot. Bonds3

About (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 70215915) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID70215915
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESO=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H17N3O3/c24-19-16-17-14(10-22-16)8-13(18(20(25)26)23(17)19)6-5-11-7-12-3-1-2-4-15(12)21-9-11/h1-7,9,14,16-17,22H,8,10H2,(H,25,26)/b6-5+/t14-,16+,17-/m1/s1
InChIKeyPEJAFEBAKVTWPZ-BJUDOINKSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 70215915) is (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is O=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is PEJAFEBAKVTWPZ-BJUDOINKSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-19-16-17-14(10-22-16)8-13(18(20(25)26)23(17)19)6-5-11-7-12-3-1-2-4-15(12)21-9-11/h1-7,9,14,16-17,22H,8,10H2,(H,25,26)/b6-5+/t14-,16+,17-/m1/s1.
What are the key properties of (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-2-oxo-8-[(E)-2-quinolin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 70215915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).