1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one

C17H36N4O — CID 142113332

IUPAC1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C17H36N4O/c1-16-15-17(22)18-9-7-12-19(2)10-5-6-11-20(3)13-8-14-21(16)4/h16H,5-15H2,1-4H3,(H,18,22)
InChIKeyKWMCBILWAHVKDV-UHFFFAOYSA-N
MW312.50 g/mol
LogP1.25
Rot. Bonds

About 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one

1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 142113332) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID142113332
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C17H36N4O/c1-16-15-17(22)18-9-7-12-19(2)10-5-6-11-20(3)13-8-14-21(16)4/h16H,5-15H2,1-4H3,(H,18,22)
InChIKeyKWMCBILWAHVKDV-UHFFFAOYSA-N
XLogP1.25
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 101095919
6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone
CID 71467249
1,9,13-trimethyl-8-tetradecyl-1,5,9,13-tetrazacycloheptadecan-6-one;1,5,13-trimethyl-6-tridecyl-1,5,9,13-tetrazacycloheptadecane
CID 144667876
4-[(1-methylpiperidin-3-yl)amino]azepan-2-one
CID 63887519
6,19,32,45,58,71-hexamethyl-2,6,10,15,19,23,28,32,45,58,71,75-dodecazaheptacyclo[74.2.0.011,14.024,27.037,40.050,53.063,66]octaheptaconta-1(76),11(14),24(27),37(40),50(53),63(66)-hexaene-12,13,25,26,38,39,51,52,64,65,77,78-dodecone
CID 58529200
6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone
CID 58529196
7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione
CID 10590500
(4R)-4-methylazepan-2-one
CID 12689799
1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one
CID 131110414
ethane;(2R)-1,2,4-trimethyl-1,4-diazepane
CID 142347964
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 131131607
4-(2,6-dimethylpiperazin-1-yl)azepan-2-one
CID 63910430

Frequently Asked Questions

What is the IUPAC name of 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 142113332) is 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one is CC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is KWMCBILWAHVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-16-15-17(22)18-9-7-12-19(2)10-5-6-11-20(3)13-8-14-21(16)4/h16H,5-15H2,1-4H3,(H,18,22).
What are the key properties of 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one?
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 312.50 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 142113332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).