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

C23H28N2O7 — CID 176540076

IUPAC(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC
InChIInChI=1S/C23H28N2O7/c1-28-16-9-13(10-17(29-2)20(16)30-3)24-21(26)18-15-6-7-23(32-15)12-25(22(27)19(18)23)11-14-5-4-8-31-14/h6-7,9-10,14-15,18-19H,4-5,8,11-12H2,1-3H3,(H,24,26)/t14?,15?,18?,19?,23-/m1/s1
InChIKeyLQAIALVFPHCXFW-YSSHILMVSA-N
MW444.48 g/mol
LogP1.61
Rot. Bonds7

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

(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176540076) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID176540076
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC
InChIInChI=1S/C23H28N2O7/c1-28-16-9-13(10-17(29-2)20(16)30-3)24-21(26)18-15-6-7-23(32-15)12-25(22(27)19(18)23)11-14-5-4-8-31-14/h6-7,9-10,14-15,18-19H,4-5,8,11-12H2,1-3H3,(H,24,26)/t14?,15?,18?,19?,23-/m1/s1
InChIKeyLQAIALVFPHCXFW-YSSHILMVSA-N
XLogP1.61
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211348
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211350
(1S,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552014
(1S,5S,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552013
(1R,5R,6R,7R)-3-cyclopentyl-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124528257
ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085867
ethyl (1R,5S,6S,7R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723753
N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46958006
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861301
(1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41062281
(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504439
(1R,5R,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038094

Frequently Asked Questions

What is the IUPAC name of (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176540076) is (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC.
What is the InChIKey of (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is LQAIALVFPHCXFW-YSSHILMVSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-28-16-9-13(10-17(29-2)20(16)30-3)24-21(26)18-15-6-7-23(32-15)12-25(22(27)19(18)23)11-14-5-4-8-31-14/h6-7,9-10,14-15,18-19H,4-5,8,11-12H2,1-3H3,(H,24,26)/t14?,15?,18?,19?,23-/m1/s1.
What are the key properties of (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176540076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).