tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate

C32H44F3N5O4 — CID 70801437

IUPACtert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=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/C32H44F3N5O4/c1-31(2,3)44-30(42)40-17-15-39(16-18-40)14-13-36-29(41)37-20-23-10-11-24-27(21-7-5-4-6-8-21)38-26-12-9-22(32(33,34)35)19-25(26)28(24)43-23/h4-7,9,12,19,21,23-24,27-28,38H,8,10-11,13-18,20H2,1-3H3,(H2,36,37,41)/t21?,23-,24+,27+,28+/m1/s1
InChIKeyNDLAPNPSIURUBE-HWINRQAWSA-N
MW619.73 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate (PubChem CID 70801437) has the molecular formula C32H44F3N5O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate
PubChem CID70801437
Molecular FormulaC32H44F3N5O4
Molecular Weight619.73 g/mol
Exact Mass619.33
IUPAC Nametert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=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/C32H44F3N5O4/c1-31(2,3)44-30(42)40-17-15-39(16-18-40)14-13-36-29(41)37-20-23-10-11-24-27(21-7-5-4-6-8-21)38-26-12-9-22(32(33,34)35)19-25(26)28(24)43-23/h4-7,9,12,19,21,23-24,27-28,38H,8,10-11,13-18,20H2,1-3H3,(H2,36,37,41)/t21?,23-,24+,27+,28+/m1/s1
InChIKeyNDLAPNPSIURUBE-HWINRQAWSA-N
XLogP5.32
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate (CID 70801437) is tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=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-[2-[[(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]ethyl]piperazine-1-carboxylate?
The InChIKey is NDLAPNPSIURUBE-HWINRQAWSA-N. The full InChI is InChI=1S/C32H44F3N5O4/c1-31(2,3)44-30(42)40-17-15-39(16-18-40)14-13-36-29(41)37-20-23-10-11-24-27(21-7-5-4-6-8-21)38-26-12-9-22(32(33,34)35)19-25(26)28(24)43-23/h4-7,9,12,19,21,23-24,27-28,38H,8,10-11,13-18,20H2,1-3H3,(H2,36,37,41)/t21?,23-,24+,27+,28+/m1/s1.
What are the key properties of tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate has a molecular weight of 619.73 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(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]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 70801437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).