2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol

C27H35NO6 — CID 71437591

IUPAC2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol
SMILESCOc1coc(C(O)CCc2ccccc2O)c2c(OC)c(OCCN3CCCCCC3)cc1-2
InChIInChI=1S/C27H35NO6/c1-31-24-18-34-26(22(30)12-11-19-9-5-6-10-21(19)29)25-20(24)17-23(27(25)32-2)33-16-15-28-13-7-3-4-8-14-28/h5-6,9-10,17-18,22,29-30H,3-4,7-8,11-16H2,1-2H3
InChIKeyFBUXTWVBJKLOKW-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.03
Rot. Bonds10

About 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol

2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol (PubChem CID 71437591) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol.

Molecular Properties

Compound Name2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol
PubChem CID71437591
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol
SMILESCOc1coc(C(O)CCc2ccccc2O)c2c(OC)c(OCCN3CCCCCC3)cc1-2
InChIInChI=1S/C27H35NO6/c1-31-24-18-34-26(22(30)12-11-19-9-5-6-10-21(19)29)25-20(24)17-23(27(25)32-2)33-16-15-28-13-7-3-4-8-14-28/h5-6,9-10,17-18,22,29-30H,3-4,7-8,11-16H2,1-2H3
InChIKeyFBUXTWVBJKLOKW-UHFFFAOYSA-N
XLogP5.03
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol with MolForge

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Related Compounds

4-[3-hydroxy-3-[3,4,6-trimethoxy-2-(2-piperidin-1-ylethoxy)phenyl]propyl]phenol
CID 24834697
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
CID 13337420
1-[2-(2-piperidin-1-ylethoxy)phenyl]propan-1-ol
CID 43503527
2-[3-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 22680917
2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 107713118
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730
4-[[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(2-pyrrolidin-1-ylethoxy)phenol
CID 173255910
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
2,3-dimethoxy-5-(2-piperidin-1-ylethyl)phenol
CID 174530545
4-methoxy-5-(2-piperidin-1-ylethoxy)-2-propylfluoren-9-one
CID 174392258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol?
The IUPAC name of 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol (CID 71437591) is 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol.
What is the SMILES notation for 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol?
The canonical SMILES for 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol is COc1coc(C(O)CCc2ccccc2O)c2c(OC)c(OCCN3CCCCCC3)cc1-2.
What is the InChIKey of 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol?
The InChIKey is FBUXTWVBJKLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-31-24-18-34-26(22(30)12-11-19-9-5-6-10-21(19)29)25-20(24)17-23(27(25)32-2)33-16-15-28-13-7-3-4-8-14-28/h5-6,9-10,17-18,22,29-30H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol?
2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol has a molecular weight of 469.58 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxycyclopenta[c]pyran-1-yl]-3-hydroxypropyl]phenol is sourced from PubChem (CID 71437591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).