(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

C17H17N5O5 — CID 155924405

IUPAC(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4cnccn4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)20-5-10-4-18-2-3-19-10/h2-4,6,9,12-13H,5,7-8H2,1H3,(H,20,25)/t9-,12+,13?/m0/s1
InChIKeyBWTMJWKCTKJNJU-XAWKZAOJSA-N
MW371.35 g/mol
LogP-1.61
Rot. Bonds3

About (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155924405) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155924405
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4cnccn4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)20-5-10-4-18-2-3-19-10/h2-4,6,9,12-13H,5,7-8H2,1H3,(H,20,25)/t9-,12+,13?/m0/s1
InChIKeyBWTMJWKCTKJNJU-XAWKZAOJSA-N
XLogP-1.61
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The IUPAC name of (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155924405) is (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.
What is the SMILES notation for (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The canonical SMILES for (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4cnccn4)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The InChIKey is BWTMJWKCTKJNJU-XAWKZAOJSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)20-5-10-4-18-2-3-19-10/h2-4,6,9,12-13H,5,7-8H2,1H3,(H,20,25)/t9-,12+,13?/m0/s1.
What are the key properties of (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
(3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide has a molecular weight of 371.35 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-methyl-8,10,11-trioxo-N-(pyrazin-2-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is sourced from PubChem (CID 155924405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).