(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

C20H23N3O3 — CID 121249051

IUPAC(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESCN[C@H]1CCC[C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2-c2ccnc1c2
InChIInChI=1S/C20H23N3O3/c1-12-4-3-5-17(21-2)18-11-13(8-9-22-18)15-10-14(20(25)26)6-7-16(15)23-19(12)24/h6-12,17,21H,3-5H2,1-2H3,(H,23,24)(H,25,26)/t12-,17+/m1/s1
InChIKeyOIFGCVLLFBFMMD-PXAZEXFGSA-N
MW353.42 g/mol
LogP3.47
Rot. Bonds2

About (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (PubChem CID 121249051) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
PubChem CID121249051
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESCN[C@H]1CCC[C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2-c2ccnc1c2
InChIInChI=1S/C20H23N3O3/c1-12-4-3-5-17(21-2)18-11-13(8-9-22-18)15-10-14(20(25)26)6-7-16(15)23-19(12)24/h6-12,17,21H,3-5H2,1-2H3,(H,23,24)(H,25,26)/t12-,17+/m1/s1
InChIKeyOIFGCVLLFBFMMD-PXAZEXFGSA-N
XLogP3.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The IUPAC name of (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (CID 121249051) is (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is CN[C@H]1CCC[C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2-c2ccnc1c2.
What is the InChIKey of (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The InChIKey is OIFGCVLLFBFMMD-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-4-3-5-17(21-2)18-11-13(8-9-22-18)15-10-14(20(25)26)6-7-16(15)23-19(12)24/h6-12,17,21H,3-5H2,1-2H3,(H,23,24)(H,25,26)/t12-,17+/m1/s1.
What are the key properties of (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
(10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-10-methyl-14-(methylamino)-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 121249051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).