6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol

C17H29NO5 — CID 134479689

IUPAC6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol
SMILESCC1CC2=C(CN(C)CC(O)C(O)C(O)C(O)CO)C=C1CC2
InChIInChI=1S/C17H29NO5/c1-10-5-12-4-3-11(10)6-13(12)7-18(2)8-14(20)16(22)17(23)15(21)9-19/h6,10,14-17,19-23H,3-5,7-9H2,1-2H3
InChIKeyYANTYRZFHGWZMH-UHFFFAOYSA-N
MW327.42 g/mol
LogP-0.59
Rot. Bonds8

About 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol

6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 134479689) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID134479689
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol
SMILESCC1CC2=C(CN(C)CC(O)C(O)C(O)C(O)CO)C=C1CC2
InChIInChI=1S/C17H29NO5/c1-10-5-12-4-3-11(10)6-13(12)7-18(2)8-14(20)16(22)17(23)15(21)9-19/h6,10,14-17,19-23H,3-5,7-9H2,1-2H3
InChIKeyYANTYRZFHGWZMH-UHFFFAOYSA-N
XLogP-0.59
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol (CID 134479689) is 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol is CC1CC2=C(CN(C)CC(O)C(O)C(O)C(O)CO)C=C1CC2.
What is the InChIKey of 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is YANTYRZFHGWZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-10-5-12-4-3-11(10)6-13(12)7-18(2)8-14(20)16(22)17(23)15(21)9-19/h6,10,14-17,19-23H,3-5,7-9H2,1-2H3.
What are the key properties of 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol?
6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 327.42 g/mol, XLogP of -0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(5-methyl-2-bicyclo[2.2.2]octa-1,3-dienyl)methyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 134479689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).