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

C18H17N3O4 — CID 70218481

IUPAC(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(/C=C/c3cccnc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C18H17N3O4/c1-10(22)20-9-13-7-12(5-4-11-3-2-6-19-8-11)15(18(24)25)21-14(13)16(20)17(21)23/h2-6,8,13-14,16H,7,9H2,1H3,(H,24,25)/b5-4+/t13-,14-,16+/m1/s1
InChIKeyKHGTWMKBKQMINE-HQONHFRSSA-N
MW339.35 g/mol
LogP0.89
Rot. Bonds3

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

(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 70218481) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID70218481
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(/C=C/c3cccnc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C18H17N3O4/c1-10(22)20-9-13-7-12(5-4-11-3-2-6-19-8-11)15(18(24)25)21-14(13)16(20)17(21)23/h2-6,8,13-14,16H,7,9H2,1H3,(H,24,25)/b5-4+/t13-,14-,16+/m1/s1
InChIKeyKHGTWMKBKQMINE-HQONHFRSSA-N
XLogP0.89
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-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)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 70218481) is (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-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)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(/C=C/c3cccnc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.
What is the InChIKey of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is KHGTWMKBKQMINE-HQONHFRSSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10(22)20-9-13-7-12(5-4-11-3-2-6-19-8-11)15(18(24)25)21-14(13)16(20)17(21)23/h2-6,8,13-14,16H,7,9H2,1H3,(H,24,25)/b5-4+/t13-,14-,16+/m1/s1.
What are the key properties of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 70218481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).