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

C28H35F2N3O3 — CID 143069911

IUPACpropan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(CC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H35F2N3O3/c1-18(2)35-28(34)33-14-12-32(13-15-33)17-21-9-10-22-25(19-6-4-3-5-7-19)31-24-11-8-20(27(29)30)16-23(24)26(22)36-21/h3-8,11,16,18,21-22,25-27,31H,9-10,12-15,17H2,1-2H3/t21?,22?,25-,26?/m0/s1
InChIKeyXJCNRJFIOVFFIS-YWSJGMOJSA-N
MW499.60 g/mol
LogP5.79
Rot. Bonds5

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

propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 143069911) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID143069911
Molecular FormulaC28H35F2N3O3
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Namepropan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(CC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H35F2N3O3/c1-18(2)35-28(34)33-14-12-32(13-15-33)17-21-9-10-22-25(19-6-4-3-5-7-19)31-24-11-8-20(27(29)30)16-23(24)26(22)36-21/h3-8,11,16,18,21-22,25-27,31H,9-10,12-15,17H2,1-2H3/t21?,22?,25-,26?/m0/s1
InChIKeyXJCNRJFIOVFFIS-YWSJGMOJSA-N
XLogP5.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (CID 143069911) is propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(CC2CCC3C(O2)c2cc(C(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XJCNRJFIOVFFIS-YWSJGMOJSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-18(2)35-28(34)33-14-12-32(13-15-33)17-21-9-10-22-25(19-6-4-3-5-7-19)31-24-11-8-20(27(29)30)16-23(24)26(22)36-21/h3-8,11,16,18,21-22,25-27,31H,9-10,12-15,17H2,1-2H3/t21?,22?,25-,26?/m0/s1.
What are the key properties of propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?
propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143069911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).