5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C18H32N2O6 — CID 124768878

IUPAC5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O
InChIInChI=1S/C18H32N2O6/c1-3-4-5-18-9-19-7-17(2,16(18)26)8-20(10-18)15(19)14(25)13(24)12(23)11(22)6-21/h11-15,21-25H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,17?,18?/m0/s1
InChIKeyXKXJMDRLIJISSP-SSGFFEEZSA-N
MW372.46 g/mol
LogP-1.85
Rot. Bonds8

About 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 124768878) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID124768878
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O
InChIInChI=1S/C18H32N2O6/c1-3-4-5-18-9-19-7-17(2,16(18)26)8-20(10-18)15(19)14(25)13(24)12(23)11(22)6-21/h11-15,21-25H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,17?,18?/m0/s1
InChIKeyXKXJMDRLIJISSP-SSGFFEEZSA-N
XLogP-1.85
TPSA124.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

5-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124724103
5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 906760
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
5,7-dimethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6555742
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645
2-[(1R,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7079437
(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
CID 98900393
(1R,2S,3R,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
CID 7075395
5-ethyl-7-methyl-2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7357825
5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 4868467
2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3734959
1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3132860

Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 124768878) is 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O.
What is the InChIKey of 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is XKXJMDRLIJISSP-SSGFFEEZSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-3-4-5-18-9-19-7-17(2,16(18)26)8-20(10-18)15(19)14(25)13(24)12(23)11(22)6-21/h11-15,21-25H,3-10H2,1-2H3/t11-,12+,13+,14+,15?,17?,18?/m0/s1.
What are the key properties of 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 372.46 g/mol, XLogP of -1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 124768878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).