4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

C21H32N4O6 — CID 137381329

IUPAC4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
SMILESCC1CC(=O)N2CCCC2C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1
InChIInChI=1S/C21H32N4O6/c1-12-11-17(26)24-9-5-7-15(24)20(29)23(4)14(3)18(27)22-13(2)19(28)25-10-6-8-16(25)21(30)31-12/h12-16H,5-11H2,1-4H3,(H,22,27)
InChIKeyUHEVFKXEALLOLX-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.34
Rot. Bonds

About 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone

4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (PubChem CID 137381329) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.

Molecular Properties

Compound Name4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
PubChem CID137381329
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
SMILESCC1CC(=O)N2CCCC2C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1
InChIInChI=1S/C21H32N4O6/c1-12-11-17(26)24-9-5-7-15(24)20(29)23(4)14(3)18(27)22-13(2)19(28)25-10-6-8-16(25)21(30)31-12/h12-16H,5-11H2,1-4H3,(H,22,27)
InChIKeyUHEVFKXEALLOLX-UHFFFAOYSA-N
XLogP-0.34
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone with MolForge

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Related Compounds

(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 137381504
(15R)-10,15,19,24-tetramethyl-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 134321700
(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 146320818
1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 144801355
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
CID 144801476
10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,18,21-tetrone
CID 137381623
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
CID 142221350
(3S,6S,9S,12S,15R)-1,3,4,6,7,9,10,12,15-nonamethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102149567
(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 134352500
1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
CID 144801321
benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate
CID 59753309

Frequently Asked Questions

What is the IUPAC name of 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The IUPAC name of 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone (CID 137381329) is 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone.
What is the SMILES notation for 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The canonical SMILES for 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is CC1CC(=O)N2CCCC2C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2CCCC2C(=O)O1.
What is the InChIKey of 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
The InChIKey is UHEVFKXEALLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-12-11-17(26)24-9-5-7-15(24)20(29)23(4)14(3)18(27)22-13(2)19(28)25-10-6-8-16(25)21(30)31-12/h12-16H,5-11H2,1-4H3,(H,22,27).
What are the key properties of 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone?
4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone has a molecular weight of 436.51 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone is sourced from PubChem (CID 137381329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).