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

C19H34N2O6 — CID 7079437

IUPAC2-[(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
SMILESCC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/t12-,13-,14+,15+,16?,18?,19?/m1/s1
InChIKeyWOPHSSJTAPPKNL-GGYGEDTJSA-N
MW386.49 g/mol
LogP-1.75
Rot. Bonds7

About 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

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 (PubChem CID 7079437) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7079437
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name2-[(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
SMILESCC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/t12-,13-,14+,15+,16?,18?,19?/m1/s1
InChIKeyWOPHSSJTAPPKNL-GGYGEDTJSA-N
XLogP-1.75
TPSA124.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7079433
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
(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)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
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
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
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
1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3703963
5,7-diethyl-2-[(1R,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O.
What is the InChIKey of 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?
The InChIKey is WOPHSSJTAPPKNL-GGYGEDTJSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/t12-,13-,14+,15+,16?,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.49 g/mol, XLogP of -1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).