(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C20H23N3O4 — CID 146042436

IUPAC(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1c2c(nc3onc(C)c13)CCC2
InChIInChI=1S/C20H23N3O4/c1-3-20(19(25)26)9-11-7-8-14(20)23(11)18(24)16-12-5-4-6-13(12)21-17-15(16)10(2)22-27-17/h11,14H,3-9H2,1-2H3,(H,25,26)/t11-,14+,20+/m0/s1
InChIKeyMPABJWPGFGRTCY-GZNWPSJOSA-N
MW369.42 g/mol
LogP2.88
Rot. Bonds3

About (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146042436) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146042436
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1c2c(nc3onc(C)c13)CCC2
InChIInChI=1S/C20H23N3O4/c1-3-20(19(25)26)9-11-7-8-14(20)23(11)18(24)16-12-5-4-6-13(12)21-17-15(16)10(2)22-27-17/h11,14H,3-9H2,1-2H3,(H,25,26)/t11-,14+,20+/m0/s1
InChIKeyMPABJWPGFGRTCY-GZNWPSJOSA-N
XLogP2.88
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146042436) is (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1c2c(nc3onc(C)c13)CCC2.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MPABJWPGFGRTCY-GZNWPSJOSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-20(19(25)26)9-11-7-8-14(20)23(11)18(24)16-12-5-4-6-13(12)21-17-15(16)10(2)22-27-17/h11,14H,3-9H2,1-2H3,(H,25,26)/t11-,14+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).