methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate

C17H20N2O7 — CID 122597294

IUPACmethyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate
SMILESCOC(=O)c1cn2c(c(OC)c1=O)C(=O)N1[C@H](C)CO[C@]13CCOC[C@H]23
InChIInChI=1S/C17H20N2O7/c1-9-7-26-17-4-5-25-8-11(17)18-6-10(16(22)24-3)13(20)14(23-2)12(18)15(21)19(9)17/h6,9,11H,4-5,7-8H2,1-3H3/t9-,11+,17+/m1/s1
InChIKeyJOUFWHUMVCTYEL-NVTQBHAOSA-N
MW364.35 g/mol
LogP0.18
Rot. Bonds2

About methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate

methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate (PubChem CID 122597294) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate
PubChem CID122597294
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Namemethyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate
SMILESCOC(=O)c1cn2c(c(OC)c1=O)C(=O)N1[C@H](C)CO[C@]13CCOC[C@H]23
InChIInChI=1S/C17H20N2O7/c1-9-7-26-17-4-5-25-8-11(17)18-6-10(16(22)24-3)13(20)14(23-2)12(18)15(21)19(9)17/h6,9,11H,4-5,7-8H2,1-3H3/t9-,11+,17+/m1/s1
InChIKeyJOUFWHUMVCTYEL-NVTQBHAOSA-N
XLogP0.18
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate with MolForge

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Related Compounds

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
6'-methoxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236848
(10S)-6-methoxy-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-2H-1,2,4-oxadiazole]-4-carboxamide
CID 170287391
dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
CID 121424484
ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
CID 121425122
methoxymethane;methyl 6-formyl-5-methoxy-1-(2-methoxyoxolan-3-yl)-4-oxopyridine-3-carboxylate
CID 145112106
(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
(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-6'-methoxy-4-[(4-methoxyphenyl)methyl]-3,10'-dimethyl-5',8'-dioxospiro[1,2,4-oxadiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170167856
(1'R,3R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-6'-methoxy-4-[(4-methoxyphenyl)methyl]-3,10'-dimethyl-5',8'-dioxospiro[1,2,4-oxadiazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170305155
N-[(2,4-difluorophenyl)methyl]-6'-methoxy-2,3,10'-trimethyl-5',8'-dioxospiro[1,2,4-oxadiazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236937
(1R,10S,13S)-6-methoxy-10-methyl-5,8-dioxo-3'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314384
(2S,7S)-11-methoxy-9,12-dioxo-8-propyl-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422130

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate?
The IUPAC name of methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate (CID 122597294) is methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate.
What is the SMILES notation for methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate?
The canonical SMILES for methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate is COC(=O)c1cn2c(c(OC)c1=O)C(=O)N1[C@H](C)CO[C@]13CCOC[C@H]23.
What is the InChIKey of methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate?
The InChIKey is JOUFWHUMVCTYEL-NVTQBHAOSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-9-7-26-17-4-5-25-8-11(17)18-6-10(16(22)24-3)13(20)14(23-2)12(18)15(21)19(9)17/h6,9,11H,4-5,7-8H2,1-3H3/t9-,11+,17+/m1/s1.
What are the key properties of methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate?
methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,13S)-8-methoxy-4-methyl-6,9-dioxo-2,15-dioxa-5,12-diazatetracyclo[11.4.0.01,5.07,12]heptadeca-7,10-diene-10-carboxylate is sourced from PubChem (CID 122597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).