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

C20H27N3O9 — CID 163166028

IUPACN-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
SMILESCC1(C)O[C@H]2OC(C(=O)NCC(=O)Nc3cccc([NH+]([O-])O)c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H27N3O9/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)22-10-6-5-7-11(8-10)23(26)27/h5-8,13-16,18,23,26H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15?,16-,18-/m1/s1
InChIKeySTKBSNCKBIJQJW-BJLQQYENSA-N
MW453.45 g/mol
LogP-0.46
Rot. Bonds5

About 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

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 (PubChem CID 163166028) has the molecular formula C20H27N3O9 and a molecular weight of 453.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID163166028
Molecular FormulaC20H27N3O9
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC NameN-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
SMILESCC1(C)O[C@H]2OC(C(=O)NCC(=O)Nc3cccc([NH+]([O-])O)c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H27N3O9/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)22-10-6-5-7-11(8-10)23(26)27/h5-8,13-16,18,23,26H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15?,16-,18-/m1/s1
InChIKeySTKBSNCKBIJQJW-BJLQQYENSA-N
XLogP-0.46
TPSA152.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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
(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)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25287817
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-[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
4,4,11,11-tetramethyl-N-[1-(3-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3797463
(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
(1S,2R,6S,8S,9S)-N-(3-chloro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7164043
3-[[(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 11906179
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2OC(C(=O)NCC(=O)Nc3cccc([NH+]([O-])O)c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is STKBSNCKBIJQJW-BJLQQYENSA-N. The full InChI is InChI=1S/C20H27N3O9/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)22-10-6-5-7-11(8-10)23(26)27/h5-8,13-16,18,23,26H,9H2,1-4H3,(H,21,25)(H,22,24)/t13-,14+,15?,16-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.45 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163166028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).