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]methylcarbamoyl]piperazine-1-carboxylate

C30H39F3N4O4 — CID 70800789

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]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=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/C30H39F3N4O4/c1-29(2,3)41-28(39)37-15-13-36(14-16-37)27(38)34-18-21-10-11-22-25(19-7-5-4-6-8-19)35-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-7,9,12,17,19,21-22,25-26,35H,8,10-11,13-16,18H2,1-3H3,(H,34,38)/t19?,21-,22+,25+,26+/m1/s1
InChIKeyAIFFZOMNPSHRSW-LEZPQXETSA-N
MW576.66 g/mol
LogP5.73
Rot. Bonds3

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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 70800789) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID70800789
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
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]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=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/C30H39F3N4O4/c1-29(2,3)41-28(39)37-15-13-36(14-16-37)27(38)34-18-21-10-11-22-25(19-7-5-4-6-8-19)35-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-7,9,12,17,19,21-22,25-26,35H,8,10-11,13-16,18H2,1-3H3,(H,34,38)/t19?,21-,22+,25+,26+/m1/s1
InChIKeyAIFFZOMNPSHRSW-LEZPQXETSA-N
XLogP5.73
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-1-carboxylate (CID 70800789) 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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=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]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is AIFFZOMNPSHRSW-LEZPQXETSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-29(2,3)41-28(39)37-15-13-36(14-16-37)27(38)34-18-21-10-11-22-25(19-7-5-4-6-8-19)35-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-7,9,12,17,19,21-22,25-26,35H,8,10-11,13-16,18H2,1-3H3,(H,34,38)/t19?,21-,22+,25+,26+/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]methylcarbamoyl]piperazine-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]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 576.66 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 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]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 70800789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).