(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane

C21H28N4O4 — CID 161498479

IUPAC(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane
SMILESC.CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/2C10H12N2O2.CH4/c2*1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14;/h2*4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14);1H4/t4-,5+,7-;4-,5-,7+;/m10./s1
InChIKeyWGNJBQRJNDSCLH-QOHJAYDCSA-N
MW400.48 g/mol
LogP3.44
Rot. Bonds4

About (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane

(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane (PubChem CID 161498479) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane.

Molecular Properties

Compound Name(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane
PubChem CID161498479
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane
SMILESC.CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIInChI=1S/2C10H12N2O2.CH4/c2*1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14;/h2*4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14);1H4/t4-,5+,7-;4-,5-,7+;/m10./s1
InChIKeyWGNJBQRJNDSCLH-QOHJAYDCSA-N
XLogP3.44
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane with MolForge

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Related Compounds

(2S,3S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 89135514
(2R,3S,4S)-3-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57412217
(2S,3S,4S)-3-(2-methoxyethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 143252403
3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11514367
(2S,3S,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 161073626
3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413449
(2R,3S,4S)-3-pentyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 143252513
(2R,4S)-3-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 69063324
(2S,4R)-3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413452
1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
CID 58906862
(7R)-7-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 177302590

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane?
The IUPAC name of (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane (CID 161498479) is (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane.
What is the SMILES notation for (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane?
The canonical SMILES for (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane is C.CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12.
What is the InChIKey of (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane?
The InChIKey is WGNJBQRJNDSCLH-QOHJAYDCSA-N. The full InChI is InChI=1S/2C10H12N2O2.CH4/c2*1-2-4-5-3-6-8(7(4)5)11-12-9(6)10(13)14;/h2*4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14);1H4/t4-,5+,7-;4-,5-,7+;/m10./s1.
What are the key properties of (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane?
(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane has a molecular weight of 400.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane is sourced from PubChem (CID 161498479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).