(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

C18H21N5O3 — CID 158488978

IUPAC(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21.NC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C10H12N2O2.C8H9N3O/c1-2-14-10(13)9-7-4-5-3-6(5)8(7)11-12-9;9-8(12)7-5-2-3-1-4(3)6(5)10-11-7/h5-6H,2-4H2,1H3,(H,11,12);3-4H,1-2H2,(H2,9,12)(H,10,11)/t5-,6-;3-,4-/m11/s1
InChIKeyHILPCHBSGGOMPB-NEXRBKPZSA-N
MW355.40 g/mol
LogP1.41
Rot. Bonds3

About (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (PubChem CID 158488978) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.

Molecular Properties

Compound Name(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
PubChem CID158488978
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21.NC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C10H12N2O2.C8H9N3O/c1-2-14-10(13)9-7-4-5-3-6(5)8(7)11-12-9;9-8(12)7-5-2-3-1-4(3)6(5)10-11-7/h5-6H,2-4H2,1H3,(H,11,12);3-4H,1-2H2,(H2,9,12)(H,10,11)/t5-,6-;3-,4-/m11/s1
InChIKeyHILPCHBSGGOMPB-NEXRBKPZSA-N
XLogP1.41
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The IUPAC name of (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (CID 158488978) is (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.
What is the SMILES notation for (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The canonical SMILES for (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is CCOC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21.NC(=O)c1n[nH]c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The InChIKey is HILPCHBSGGOMPB-NEXRBKPZSA-N. The full InChI is InChI=1S/C10H12N2O2.C8H9N3O/c1-2-14-10(13)9-7-4-5-3-6(5)8(7)11-12-9;9-8(12)7-5-2-3-1-4(3)6(5)10-11-7/h5-6H,2-4H2,1H3,(H,11,12);3-4H,1-2H2,(H2,9,12)(H,10,11)/t5-,6-;3-,4-/m11/s1.
What are the key properties of (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is sourced from PubChem (CID 158488978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).