(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C26H32F2N2O2 — CID 143070145

IUPAC(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCC(OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H32F2N2O2/c1-30-13-11-19(12-14-30)31-16-20-8-9-21-24(17-5-3-2-4-6-17)29-23-10-7-18(26(27)28)15-22(23)25(21)32-20/h2-7,10,15,19-21,24-26,29H,8-9,11-14,16H2,1H3/t20?,21?,24-,25?/m0/s1
InChIKeyNXRXZMYLCSZKSF-REDLIUDKSA-N
MW442.55 g/mol
LogP5.74
Rot. Bonds5

About (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 143070145) has the molecular formula C26H32F2N2O2 and a molecular weight of 442.55 g/mol. Its IUPAC name is (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID143070145
Molecular FormulaC26H32F2N2O2
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCC(OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H32F2N2O2/c1-30-13-11-19(12-14-30)31-16-20-8-9-21-24(17-5-3-2-4-6-17)29-23-10-7-18(26(27)28)15-22(23)25(21)32-20/h2-7,10,15,19-21,24-26,29H,8-9,11-14,16H2,1H3/t20?,21?,24-,25?/m0/s1
InChIKeyNXRXZMYLCSZKSF-REDLIUDKSA-N
XLogP5.74
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 143070145) is (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCC(OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is NXRXZMYLCSZKSF-REDLIUDKSA-N. The full InChI is InChI=1S/C26H32F2N2O2/c1-30-13-11-19(12-14-30)31-16-20-8-9-21-24(17-5-3-2-4-6-17)29-23-10-7-18(26(27)28)15-22(23)25(21)32-20/h2-7,10,15,19-21,24-26,29H,8-9,11-14,16H2,1H3/t20?,21?,24-,25?/m0/s1.
What are the key properties of (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 442.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(difluoromethyl)-2-[(1-methylpiperidin-4-yl)oxymethyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 143070145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).