1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol

C45H58N2O8 — CID 58779492

IUPAC1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CC(O)COc1ccccc1)CC1CC2CC1CC2CN(CC(O)COc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C45H58N2O8/c48-38(30-52-42-13-5-1-6-14-42)26-46(27-39(49)31-53-43-15-7-2-8-16-43)24-36-22-35-21-34(36)23-37(35)25-47(28-40(50)32-54-44-17-9-3-10-18-44)29-41(51)33-55-45-19-11-4-12-20-45/h1-20,34-41,48-51H,21-33H2
InChIKeyFRIHWBJAEIWKBL-UHFFFAOYSA-N
MW754.97 g/mol
LogP5.01
Rot. Bonds24

About 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol

1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol (PubChem CID 58779492) has the molecular formula C45H58N2O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
PubChem CID58779492
Molecular FormulaC45H58N2O8
Molecular Weight754.97 g/mol
Exact Mass754.42
IUPAC Name1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CC(O)COc1ccccc1)CC1CC2CC1CC2CN(CC(O)COc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C45H58N2O8/c48-38(30-52-42-13-5-1-6-14-42)26-46(27-39(49)31-53-43-15-7-2-8-16-43)24-36-22-35-21-34(36)23-37(35)25-47(28-40(50)32-54-44-17-9-3-10-18-44)29-41(51)33-55-45-19-11-4-12-20-45/h1-20,34-41,48-51H,21-33H2
InChIKeyFRIHWBJAEIWKBL-UHFFFAOYSA-N
XLogP5.01
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
(2S)-1-[ethyl(2-methylprop-2-enyl)amino]-3-phenoxypropan-2-ol
CID 2102012
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 10857
3-phenoxypropane-1,2-diol
CID 158587241
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol (CID 58779492) is 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN(CC(O)COc1ccccc1)CC1CC2CC1CC2CN(CC(O)COc1ccccc1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is FRIHWBJAEIWKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O8/c48-38(30-52-42-13-5-1-6-14-42)26-46(27-39(49)31-53-43-15-7-2-8-16-43)24-36-22-35-21-34(36)23-37(35)25-47(28-40(50)32-54-44-17-9-3-10-18-44)29-41(51)33-55-45-19-11-4-12-20-45/h1-20,34-41,48-51H,21-33H2.
What are the key properties of 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol?
1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 754.97 g/mol, XLogP of 5.01, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[bis(2-hydroxy-3-phenoxypropyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]methyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 58779492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).