N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide

C22H29N3O8 — CID 129431401

IUPACN-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
SMILESCC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C22H29N3O8/c1-21(2)30-14-15(31-21)17-20(33-22(3,4)32-17)29-16(14)19(28)25-24-13(26)10-11-23-18(27)12-8-6-5-7-9-12/h5-9,14-17,20H,10-11H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)/t14-,15-,16+,17+,20+/m1/s1
InChIKeyPXBMSFSARCAYNF-BAPGRXHISA-N
MW463.49 g/mol
LogP0.35
Rot. Bonds5

About N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide

N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide (PubChem CID 129431401) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide.

Molecular Properties

Compound NameN-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
PubChem CID129431401
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC NameN-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
SMILESCC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C22H29N3O8/c1-21(2)30-14-15(31-21)17-20(33-22(3,4)32-17)29-16(14)19(28)25-24-13(26)10-11-23-18(27)12-8-6-5-7-9-12/h5-9,14-17,20H,10-11H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)/t14-,15-,16+,17+,20+/m1/s1
InChIKeyPXBMSFSARCAYNF-BAPGRXHISA-N
XLogP0.35
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide with MolForge

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Related Compounds

(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
(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,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
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
4,4,11,11-tetramethyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3839876
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
N-[2-oxo-2-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]ethylamino]ethyl]benzamide
CID 5087673
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
(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
N-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540
N-(3-hydroxypropyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3123174

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide?
The IUPAC name of N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide (CID 129431401) is N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide.
What is the SMILES notation for N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide?
The canonical SMILES for N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide is CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide?
The InChIKey is PXBMSFSARCAYNF-BAPGRXHISA-N. The full InChI is InChI=1S/C22H29N3O8/c1-21(2)30-14-15(31-21)17-20(33-22(3,4)32-17)29-16(14)19(28)25-24-13(26)10-11-23-18(27)12-8-6-5-7-9-12/h5-9,14-17,20H,10-11H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)/t14-,15-,16+,17+,20+/m1/s1.
What are the key properties of N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide?
N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide has a molecular weight of 463.49 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide is sourced from PubChem (CID 129431401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).