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

C20H24N2O6 — CID 96565072

IUPAC(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCC(OC)OC)[C@@H]4C2=O)cc1
InChIInChI=1S/C20H24N2O6/c1-25-13-6-4-12(5-7-13)22-11-20-9-8-14(28-20)16(17(20)19(22)24)18(23)21-10-15(26-2)27-3/h4-9,14-17H,10-11H2,1-3H3,(H,21,23)/t14-,16-,17+,20-/m0/s1
InChIKeyOFHUHVDPVRUHFV-REGYPHIPSA-N
MW388.42 g/mol
LogP0.72
Rot. Bonds7

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

(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 96565072) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID96565072
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCC(OC)OC)[C@@H]4C2=O)cc1
InChIInChI=1S/C20H24N2O6/c1-25-13-6-4-12(5-7-13)22-11-20-9-8-14(28-20)16(17(20)19(22)24)18(23)21-10-15(26-2)27-3/h4-9,14-17H,10-11H2,1-3H3,(H,21,23)/t14-,16-,17+,20-/m0/s1
InChIKeyOFHUHVDPVRUHFV-REGYPHIPSA-N
XLogP0.72
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861271
(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51523203
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527435
(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527446
(1R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527436
(1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504454
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971
propan-2-yl (1S,5R,6R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310370

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 96565072) is (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCC(OC)OC)[C@@H]4C2=O)cc1.
What is the InChIKey of (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is OFHUHVDPVRUHFV-REGYPHIPSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-25-13-6-4-12(5-7-13)22-11-20-9-8-14(28-20)16(17(20)19(22)24)18(23)21-10-15(26-2)27-3/h4-9,14-17H,10-11H2,1-3H3,(H,21,23)/t14-,16-,17+,20-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 96565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).