tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate

C31H41F3N4O4 — CID 70800815

IUPACtert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C31H41F3N4O4/c1-30(2,3)42-29(40)38-15-13-21(14-16-38)36-28(39)35-18-22-10-11-23-26(19-7-5-4-6-8-19)37-25-12-9-20(31(32,33)34)17-24(25)27(23)41-22/h4-7,9,12,17,19,21-23,26-27,37H,8,10-11,13-16,18H2,1-3H3,(H2,35,36,39)/t19?,22-,23+,26+,27+/m1/s1
InChIKeySPANGTXUEUOKKI-BFYFEIOFSA-N
MW590.69 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 70800815) has the molecular formula C31H41F3N4O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID70800815
Molecular FormulaC31H41F3N4O4
Molecular Weight590.69 g/mol
Exact Mass590.31
IUPAC Nametert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C31H41F3N4O4/c1-30(2,3)42-29(40)38-15-13-21(14-16-38)36-28(39)35-18-22-10-11-23-26(19-7-5-4-6-8-19)37-25-12-9-20(31(32,33)34)17-24(25)27(23)41-22/h4-7,9,12,17,19,21-23,26-27,37H,8,10-11,13-16,18H2,1-3H3,(H2,35,36,39)/t19?,22-,23+,26+,27+/m1/s1
InChIKeySPANGTXUEUOKKI-BFYFEIOFSA-N
XLogP6.17
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate (CID 70800815) is tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is SPANGTXUEUOKKI-BFYFEIOFSA-N. The full InChI is InChI=1S/C31H41F3N4O4/c1-30(2,3)42-29(40)38-15-13-21(14-16-38)36-28(39)35-18-22-10-11-23-26(19-7-5-4-6-8-19)37-25-12-9-20(31(32,33)34)17-24(25)27(23)41-22/h4-7,9,12,17,19,21-23,26-27,37H,8,10-11,13-16,18H2,1-3H3,(H2,35,36,39)/t19?,22-,23+,26+,27+/m1/s1.
What are the key properties of tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70800815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).