3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid

C21H13NO4 — CID 154140400

IUPAC3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid
SMILESCOC(=O)c1cccc2c1-c1cc3ccccc3n1C=C1C(C(=O)O)=C12
InChIInChI=1S/C21H13NO4/c1-26-21(25)13-7-4-6-12-17(13)16-9-11-5-2-3-8-15(11)22(16)10-14-18(12)19(14)20(23)24/h2-10H,1H3,(H,23,24)
InChIKeyIUPOUOCGHUKKFK-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.80
Rot. Bonds2

About 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid

3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid (PubChem CID 154140400) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid
PubChem CID154140400
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid
SMILESCOC(=O)c1cccc2c1-c1cc3ccccc3n1C=C1C(C(=O)O)=C12
InChIInChI=1S/C21H13NO4/c1-26-21(25)13-7-4-6-12-17(13)16-9-11-5-2-3-8-15(11)22(16)10-14-18(12)19(14)20(23)24/h2-10H,1H3,(H,23,24)
InChIKeyIUPOUOCGHUKKFK-UHFFFAOYSA-N
XLogP3.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid (CID 154140400) is 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid is COC(=O)c1cccc2c1-c1cc3ccccc3n1C=C1C(C(=O)O)=C12.
What is the InChIKey of 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid?
The InChIKey is IUPOUOCGHUKKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c1-26-21(25)13-7-4-6-12-17(13)16-9-11-5-2-3-8-15(11)22(16)10-14-18(12)19(14)20(23)24/h2-10H,1H3,(H,23,24).
What are the key properties of 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid?
3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,10,13,15,17-nonaene-9-carboxylic acid is sourced from PubChem (CID 154140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).