3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C43H48F2N2O4 — CID 162581034

IUPAC3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OC(CO)CCC1C(c1cccc(C3COC4c5cc(C(C)(F)F)ccc5NC(c5cccc(O)c5)C4C3)c1)N2
InChIInChI=1S/C43H48F2N2O4/c1-42(2,3)28-11-15-37-34(20-28)41-32(14-13-31(22-48)51-41)38(46-37)25-8-5-7-24(17-25)27-19-35-39(26-9-6-10-30(49)18-26)47-36-16-12-29(43(4,44)45)21-33(36)40(35)50-23-27/h5-12,15-18,20-21,27,31-32,35,38-41,46-49H,13-14,19,22-23H2,1-4H3
InChIKeyRUYXVCRRUCQWEJ-UHFFFAOYSA-N
MW694.86 g/mol
LogP9.82
Rot. Bonds5

About 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 162581034) has the molecular formula C43H48F2N2O4 and a molecular weight of 694.86 g/mol. Its IUPAC name is 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID162581034
Molecular FormulaC43H48F2N2O4
Molecular Weight694.86 g/mol
Exact Mass694.36
IUPAC Name3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OC(CO)CCC1C(c1cccc(C3COC4c5cc(C(C)(F)F)ccc5NC(c5cccc(O)c5)C4C3)c1)N2
InChIInChI=1S/C43H48F2N2O4/c1-42(2,3)28-11-15-37-34(20-28)41-32(14-13-31(22-48)51-41)38(46-37)25-8-5-7-24(17-25)27-19-35-39(26-9-6-10-30(49)18-26)47-36-16-12-29(43(4,44)45)21-33(36)40(35)50-23-27/h5-12,15-18,20-21,27,31-32,35,38-41,46-49H,13-14,19,22-23H2,1-4H3
InChIKeyRUYXVCRRUCQWEJ-UHFFFAOYSA-N
XLogP9.82
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 162581034) is 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CC(C)(C)c1ccc2c(c1)C1OC(CO)CCC1C(c1cccc(C3COC4c5cc(C(C)(F)F)ccc5NC(c5cccc(O)c5)C4C3)c1)N2.
What is the InChIKey of 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is RUYXVCRRUCQWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N2O4/c1-42(2,3)28-11-15-37-34(20-28)41-32(14-13-31(22-48)51-41)38(46-37)25-8-5-7-24(17-25)27-19-35-39(26-9-6-10-30(49)18-26)47-36-16-12-29(43(4,44)45)21-33(36)40(35)50-23-27/h5-12,15-18,20-21,27,31-32,35,38-41,46-49H,13-14,19,22-23H2,1-4H3.
What are the key properties of 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 694.86 g/mol, XLogP of 9.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 162581034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).