(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid

C18H22N2O6 — CID 163977804

IUPAC(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid
SMILESCOc1c2n(cc(C(=O)O)c1=O)[C@H]1CCC[C@H]3OCC[C@@H](C)N(C2=O)C31
InChIInChI=1S/C18H22N2O6/c1-9-6-7-26-12-5-3-4-11-13(12)20(9)17(22)14-16(25-2)15(21)10(18(23)24)8-19(11)14/h8-9,11-13H,3-7H2,1-2H3,(H,23,24)/t9-,11+,12-,13?/m1/s1
InChIKeySVSCBIKPZOUDLA-YNKRRKJSSA-N
MW362.38 g/mol
LogP1.28
Rot. Bonds2

About (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid

(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid (PubChem CID 163977804) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid
PubChem CID163977804
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid
SMILESCOc1c2n(cc(C(=O)O)c1=O)[C@H]1CCC[C@H]3OCC[C@@H](C)N(C2=O)C31
InChIInChI=1S/C18H22N2O6/c1-9-6-7-26-12-5-3-4-11-13(12)20(9)17(22)14-16(25-2)15(21)10(18(23)24)8-19(11)14/h8-9,11-13H,3-7H2,1-2H3,(H,23,24)/t9-,11+,12-,13?/m1/s1
InChIKeySVSCBIKPZOUDLA-YNKRRKJSSA-N
XLogP1.28
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid with MolForge

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Related Compounds

(2R,6R)-10-methoxy-7-methyl-8,11-dioxo-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxylic acid
CID 121422051
(10R,12S,15R)-4-methoxy-12,15-dimethyl-2,5-dioxo-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 142496585
(2S,4S,7R)-11-methoxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid
CID 138599676
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
(1S,10R,13R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-12-oxa-2,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-3,6-diene-4-carboxamide
CID 129065896
ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 160521893
(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 90311813
(3S,7R)-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 148711686
8-methoxy-7,10-dioxo-1,4-diazatetracyclo[12.4.1.02,11.04,9]nonadeca-5,8-diene-6-carboxylic acid
CID 167146940
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(3S)-9-methoxy-3-methyl-1,8-dioxo-2-[(2R)-pentan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90362429
methyl (2R,6S)-7-ethyl-10-methoxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxylate
CID 121422144

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid?
The IUPAC name of (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid (CID 163977804) is (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid.
What is the SMILES notation for (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid?
The canonical SMILES for (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid is COc1c2n(cc(C(=O)O)c1=O)[C@H]1CCC[C@H]3OCC[C@@H](C)N(C2=O)C31.
What is the InChIKey of (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid?
The InChIKey is SVSCBIKPZOUDLA-YNKRRKJSSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-9-6-7-26-12-5-3-4-11-13(12)20(9)17(22)14-16(25-2)15(21)10(18(23)24)8-19(11)14/h8-9,11-13H,3-7H2,1-2H3,(H,23,24)/t9-,11+,12-,13?/m1/s1.
What are the key properties of (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid?
(1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R)-13-methoxy-9-methyl-11,14-dioxo-6-oxa-10,17-diazatetracyclo[8.7.1.05,18.012,17]octadeca-12,15-diene-15-carboxylic acid is sourced from PubChem (CID 163977804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).