(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C22H27N3O6 — CID 98113774

IUPAC(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCOC)[C@@H]3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+,17-,18+,22-/m0/s1
InChIKeyLSXMDXZPTBNLBQ-CDNTWCJUSA-N
MW429.47 g/mol
LogP-0.15
Rot. Bonds8

About (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98113774) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98113774
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCOC)[C@@H]3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+,17-,18+,22-/m0/s1
InChIKeyLSXMDXZPTBNLBQ-CDNTWCJUSA-N
XLogP-0.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99719352
(1S,2R,5R,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765839
(1S,2S,5S,6R,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668413
2-N-tert-butyl-3-(2-methoxyethyl)-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814862
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207
(1R,2R,3R,6R,9S,10S,11S)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 163083778
(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 99980834
(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765872
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155826
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625831
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753079
(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049422

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98113774) is (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCOC)[C@@H]3C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is LSXMDXZPTBNLBQ-CDNTWCJUSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+,17-,18+,22-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 429.47 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98113774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).