methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate

C19H21NO5 — CID 53230671

IUPACmethyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate
SMILESCOC(=O)N1CCc2ccc(OC)c3c2[C@]2(CC1)C(=O)C=CC[C@@H]2O3
InChIInChI=1S/C19H21NO5/c1-23-13-7-6-12-8-10-20(18(22)24-2)11-9-19-14(21)4-3-5-15(19)25-17(13)16(12)19/h3-4,6-7,15H,5,8-11H2,1-2H3/t15-,19+/m0/s1
InChIKeyMJXROPCXYPZYNH-HNAYVOBHSA-N
MW343.38 g/mol
LogP2.24
Rot. Bonds1

About methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate

methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate (PubChem CID 53230671) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate
PubChem CID53230671
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate
SMILESCOC(=O)N1CCc2ccc(OC)c3c2[C@]2(CC1)C(=O)C=CC[C@@H]2O3
InChIInChI=1S/C19H21NO5/c1-23-13-7-6-12-8-10-20(18(22)24-2)11-9-19-14(21)4-3-5-15(19)25-17(13)16(12)19/h3-4,6-7,15H,5,8-11H2,1-2H3/t15-,19+/m0/s1
InChIKeyMJXROPCXYPZYNH-HNAYVOBHSA-N
XLogP2.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate with MolForge

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Related Compounds

ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
CID 10041391
8-methoxy-16-methyl-6-oxa-16-azapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-2,7,9,11,17-pentaene
CID 624559
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
CID 23424175
(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 71209951
(1S,12S,14R)-N-ethyl-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 10132259
N-(4-chlorophenyl)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 71209889

Frequently Asked Questions

What is the IUPAC name of methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate?
The IUPAC name of methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate (CID 53230671) is methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate.
What is the SMILES notation for methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate?
The canonical SMILES for methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate is COC(=O)N1CCc2ccc(OC)c3c2[C@]2(CC1)C(=O)C=CC[C@@H]2O3.
What is the InChIKey of methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate?
The InChIKey is MJXROPCXYPZYNH-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-13-7-6-12-8-10-20(18(22)24-2)11-9-19-14(21)4-3-5-15(19)25-17(13)16(12)19/h3-4,6-7,15H,5,8-11H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate?
methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,13S)-10-methoxy-17-oxo-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate is sourced from PubChem (CID 53230671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).