[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate

C27H33F2N3O3 — CID 143070044

IUPAC[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H33F2N3O3/c1-2-31-12-14-32(15-13-31)27(33)34-17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(28)29)16-22(23)25(21)35-20/h3-8,11,16,20-21,24-26,30H,2,9-10,12-15,17H2,1H3/t20?,21?,24-,25?/m0/s1
InChIKeyOFOKWFWCWDCUBO-REDLIUDKSA-N
MW485.58 g/mol
LogP5.40
Rot. Bonds5

About [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate

[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate (PubChem CID 143070044) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate
PubChem CID143070044
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H33F2N3O3/c1-2-31-12-14-32(15-13-31)27(33)34-17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(28)29)16-22(23)25(21)35-20/h3-8,11,16,20-21,24-26,30H,2,9-10,12-15,17H2,1H3/t20?,21?,24-,25?/m0/s1
InChIKeyOFOKWFWCWDCUBO-REDLIUDKSA-N
XLogP5.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate?
The IUPAC name of [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate (CID 143070044) is [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate?
The canonical SMILES for [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OCC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate?
The InChIKey is OFOKWFWCWDCUBO-REDLIUDKSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-2-31-12-14-32(15-13-31)27(33)34-17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(28)29)16-22(23)25(21)35-20/h3-8,11,16,20-21,24-26,30H,2,9-10,12-15,17H2,1H3/t20?,21?,24-,25?/m0/s1.
What are the key properties of [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate?
[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 143070044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).