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

C20H25N3O9 — CID 40870666

IUPAC(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15-,16-,18+/m1/s1
InChIKeyBTMGVGLKRMWEBX-DXWTWGPWSA-N
MW451.43 g/mol
LogP1.05
Rot. Bonds5

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

(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 40870666) has the molecular formula C20H25N3O9 and a molecular weight of 451.43 g/mol. Its IUPAC name is (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID40870666
Molecular FormulaC20H25N3O9
Molecular Weight451.43 g/mol
Exact Mass451.16
IUPAC Name(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15-,16-,18+/m1/s1
InChIKeyBTMGVGLKRMWEBX-DXWTWGPWSA-N
XLogP1.05
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

4,4,11,11-tetramethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696387
N-hydroxy-4-[[2-[(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 163173150
(1S,2R,6R,9R)-N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 46499167
(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
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
4,4,11,11-tetramethyl-N-[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3835575
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
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
(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664
(1S,2R,6S,8S,9R)-N-(2-amino-2-oxoethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124776090
(1S,2S,6R,8R,9S)-N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163072943
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 40870666) is (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is BTMGVGLKRMWEBX-DXWTWGPWSA-N. The full InChI is InChI=1S/C20H25N3O9/c1-19(2)29-13-14(30-19)16-18(32-20(3,4)31-16)28-15(13)17(25)21-9-12(24)22-10-5-7-11(8-6-10)23(26)27/h5-8,13-16,18H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15-,16-,18+/m1/s1.
What are the key properties of (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 40870666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).