(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C17H25NO3 — CID 123929560

IUPAC(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOC[C@@H]1CCCC[C@H]1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H25NO3/c19-9-13-4-2-1-3-12(13)8-18-16(20)14-10-5-6-11(7-10)15(14)17(18)21/h10-13,19-21H,1-9H2/t10-,11+,12-,13-/m0/s1
InChIKeyPLVYEJHWLTWIPY-RNJOBUHISA-N
MW291.39 g/mol
LogP3.06
Rot. Bonds3

About (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123929560) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123929560
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOC[C@@H]1CCCC[C@H]1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H25NO3/c19-9-13-4-2-1-3-12(13)8-18-16(20)14-10-5-6-11(7-10)15(14)17(18)21/h10-13,19-21H,1-9H2/t10-,11+,12-,13-/m0/s1
InChIKeyPLVYEJHWLTWIPY-RNJOBUHISA-N
XLogP3.06
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Related Compounds

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CID 53652004
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[1-(2-Hydroxyethoxy)-5-methylhex-5-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53765582
[3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)cyclohexyl]methyl methanesulfonate
CID 53768730
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922
4-(2-Hydroxyethyl)-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53857376
4-[5-(2-Hydroxyethoxy)-2-methylpent-1-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53863265
4-(1-Cyclohexylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53878001

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123929560) is (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is OC[C@@H]1CCCC[C@H]1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is PLVYEJHWLTWIPY-RNJOBUHISA-N. The full InChI is InChI=1S/C17H25NO3/c19-9-13-4-2-1-3-12(13)8-18-16(20)14-10-5-6-11(7-10)15(14)17(18)21/h10-13,19-21H,1-9H2/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 291.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123929560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).