(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

C10H13N3O3 — CID 118967348

IUPAC(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCOCO[C@H]1c2[nH]nc(C(N)=O)c2[C@H]2C[C@H]21
InChIInChI=1S/C10H13N3O3/c1-15-3-16-9-5-2-4(5)6-7(9)12-13-8(6)10(11)14/h4-5,9H,2-3H2,1H3,(H2,11,14)(H,12,13)/t4-,5+,9+/m0/s1
InChIKeySCFZTFVFLPROKX-OBXARNEKSA-N
MW223.23 g/mol
LogP0.29
Rot. Bonds4

About (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 118967348) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID118967348
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCOCO[C@H]1c2[nH]nc(C(N)=O)c2[C@H]2C[C@H]21
InChIInChI=1S/C10H13N3O3/c1-15-3-16-9-5-2-4(5)6-7(9)12-13-8(6)10(11)14/h4-5,9H,2-3H2,1H3,(H2,11,14)(H,12,13)/t4-,5+,9+/m0/s1
InChIKeySCFZTFVFLPROKX-OBXARNEKSA-N
XLogP0.29
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The IUPAC name of (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 118967348) is (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.
What is the SMILES notation for (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The canonical SMILES for (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is COCO[C@H]1c2[nH]nc(C(N)=O)c2[C@H]2C[C@H]21.
What is the InChIKey of (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is SCFZTFVFLPROKX-OBXARNEKSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-15-3-16-9-5-2-4(5)6-7(9)12-13-8(6)10(11)14/h4-5,9H,2-3H2,1H3,(H2,11,14)(H,12,13)/t4-,5+,9+/m0/s1.
What are the key properties of (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide has a molecular weight of 223.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 118967348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).