(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H22N2O6 — CID 99885292

IUPAC(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-27-13-5-6-15(17(10-13)28-2)23-20(25)18-16-7-8-22(30-16)12-24(21(26)19(18)22)11-14-4-3-9-29-14/h3-10,16,18-19H,11-12H2,1-2H3,(H,23,25)/t16-,18+,19-,22+/m0/s1
InChIKeyNXAYTYPSBKIVNE-YNFBMLRVSA-N
MW410.43 g/mol
LogP2.22
Rot. Bonds6

About (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99885292) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID99885292
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-27-13-5-6-15(17(10-13)28-2)23-20(25)18-16-7-8-22(30-16)12-24(21(26)19(18)22)11-14-4-3-9-29-14/h3-10,16,18-19H,11-12H2,1-2H3,(H,23,25)/t16-,18+,19-,22+/m0/s1
InChIKeyNXAYTYPSBKIVNE-YNFBMLRVSA-N
XLogP2.22
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,7R)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808830
(1R,5R,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209855
(1S,7R)-3-(furan-2-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 132940057
N-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924777
(1S,5R,7R)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639447
(1S,5S,6R,7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861434
(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304184
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11889691
(1R,5R,6R,7S)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41010290
(1R)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521278
ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 752528

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99885292) is (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1.
What is the InChIKey of (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is NXAYTYPSBKIVNE-YNFBMLRVSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-27-13-5-6-15(17(10-13)28-2)23-20(25)18-16-7-8-22(30-16)12-24(21(26)19(18)22)11-14-4-3-9-29-14/h3-10,16,18-19H,11-12H2,1-2H3,(H,23,25)/t16-,18+,19-,22+/m0/s1.
What are the key properties of (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99885292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).