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

C21H34N2O4 — CID 123321403

IUPAC(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOCCN(CCO)C[C@@H]1CCCC[C@H]1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C21H34N2O4/c24-9-7-22(8-10-25)12-16-3-1-2-4-17(16)13-23-20(26)18-14-5-6-15(11-14)19(18)21(23)27/h14-17,24-27H,1-13H2/t14-,15+,16-,17-/m0/s1
InChIKeyRULJOZWARVMUJA-YVSFHVDLSA-N
MW378.51 g/mol
LogP2.36
Rot. Bonds8

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

(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123321403) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]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-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123321403
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOCCN(CCO)C[C@@H]1CCCC[C@H]1Cn1c(O)c2c(c1O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C21H34N2O4/c24-9-7-22(8-10-25)12-16-3-1-2-4-17(16)13-23-20(26)18-14-5-6-15(11-14)19(18)21(23)27/h14-17,24-27H,1-13H2/t14-,15+,16-,17-/m0/s1
InChIKeyRULJOZWARVMUJA-YVSFHVDLSA-N
XLogP2.36
TPSA89.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]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
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CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
[3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)cyclohexyl]methyl methanesulfonate
CID 53768730
5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
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-(1-Cyclohexylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53878001
4-(6-Hydroxyhexa-1,4-dien-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53882726
4-(6-Hydroxy-5,5-dimethylhex-1-en-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53920201

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]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-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123321403) is (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]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-[[bis(2-hydroxyethyl)amino]methyl]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-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is OCCN(CCO)C[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-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is RULJOZWARVMUJA-YVSFHVDLSA-N. The full InChI is InChI=1S/C21H34N2O4/c24-9-7-22(8-10-25)12-16-3-1-2-4-17(16)13-23-20(26)18-14-5-6-15(11-14)19(18)21(23)27/h14-17,24-27H,1-13H2/t14-,15+,16-,17-/m0/s1.
What are the key properties of (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 378.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).