(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C16H16N2O3 — CID 110226275

IUPAC(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC=CCNC(=O)[C@@H]1C2C(=O)Nc3ccccc3C(=O)[C@@]21C
InChIInChI=1S/C16H16N2O3/c1-3-8-17-14(20)11-12-15(21)18-10-7-5-4-6-9(10)13(19)16(11,12)2/h3-7,11-12H,1,8H2,2H3,(H,17,20)(H,18,21)/t11-,12?,16+/m0/s1
InChIKeyNWQSVMVTFDEKSY-QRUKAPELSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds3

About (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 110226275) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID110226275
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC=CCNC(=O)[C@@H]1C2C(=O)Nc3ccccc3C(=O)[C@@]21C
InChIInChI=1S/C16H16N2O3/c1-3-8-17-14(20)11-12-15(21)18-10-7-5-4-6-9(10)13(19)16(11,12)2/h3-7,11-12H,1,8H2,2H3,(H,17,20)(H,18,21)/t11-,12?,16+/m0/s1
InChIKeyNWQSVMVTFDEKSY-QRUKAPELSA-N
XLogP1.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 110226275) is (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is C=CCNC(=O)[C@@H]1C2C(=O)Nc3ccccc3C(=O)[C@@]21C.
What is the InChIKey of (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is NWQSVMVTFDEKSY-QRUKAPELSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-8-17-14(20)11-12-15(21)18-10-7-5-4-6-9(10)13(19)16(11,12)2/h3-7,11-12H,1,8H2,2H3,(H,17,20)(H,18,21)/t11-,12?,16+/m0/s1.
What are the key properties of (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 110226275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).