(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C21H27N3O10 — CID 40878002

IUPAC(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O10/c1-20(2)31-14-15(32-20)17-19(34-21(3,4)33-17)30-16(14)18(26)22-9-13(25)23-11-7-6-10(29-5)8-12(11)24(27)28/h6-8,14-17,19H,9H2,1-5H3,(H,22,26)(H,23,25)/t14-,15-,16+,17+,19-/m0/s1
InChIKeyGWUWDJLWRPSZHT-NRUGXNMXSA-N
MW481.46 g/mol
LogP1.05
Rot. Bonds6

About (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 40878002) has the molecular formula C21H27N3O10 and a molecular weight of 481.46 g/mol. Its IUPAC name is (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID40878002
Molecular FormulaC21H27N3O10
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O10/c1-20(2)31-14-15(32-20)17-19(34-21(3,4)33-17)30-16(14)18(26)22-9-13(25)23-11-7-6-10(29-5)8-12(11)24(27)28/h6-8,14-17,19H,9H2,1-5H3,(H,22,26)(H,23,25)/t14-,15-,16+,17+,19-/m0/s1
InChIKeyGWUWDJLWRPSZHT-NRUGXNMXSA-N
XLogP1.05
TPSA156.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,8S,9R)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25425779
N-hydroxy-3-[[2-[[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]benzeneamine oxide
CID 163166028
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
CID 51420869
N-(4-methoxy-2-nitrophenyl)-3-(5-methylfuran-2-yl)propanamide
CID 16648625
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9103275
2-(4-iodoanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4806528
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 40878002) is (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is GWUWDJLWRPSZHT-NRUGXNMXSA-N. The full InChI is InChI=1S/C21H27N3O10/c1-20(2)31-14-15(32-20)17-19(34-21(3,4)33-17)30-16(14)18(26)22-9-13(25)23-11-7-6-10(29-5)8-12(11)24(27)28/h6-8,14-17,19H,9H2,1-5H3,(H,22,26)(H,23,25)/t14-,15-,16+,17+,19-/m0/s1.
What are the key properties of (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R,9S)-N-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 40878002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).