tert-butyl N-[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]-N-methylcarbamate

C29H39F3N4O4 — CID 70800812

IUPACtert-butyl N-[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]-N-methylcarbamate
SMILESCN(CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39F3N4O4/c1-28(2,3)40-27(38)36(4)15-14-33-26(37)34-17-20-11-12-21-24(18-8-6-5-7-9-18)35-23-13-10-19(29(30,31)32)16-22(23)25(21)39-20/h5-8,10,13,16,18,20-21,24-25,35H,9,11-12,14-15,17H2,1-4H3,(H2,33,34,37)/t18?,20-,21+,24+,25+/m1/s1
InChIKeySLDFBFSYMIBMEA-AKBMTKPVSA-N
MW564.65 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl N-[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]-N-methylcarbamate

tert-butyl N-[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]-N-methylcarbamate (PubChem CID 70800812) has the molecular formula C29H39F3N4O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is tert-butyl N-[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]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[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]-N-methylcarbamate
PubChem CID70800812
Molecular FormulaC29H39F3N4O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Nametert-butyl N-[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]-N-methylcarbamate
SMILESCN(CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39F3N4O4/c1-28(2,3)40-27(38)36(4)15-14-33-26(37)34-17-20-11-12-21-24(18-8-6-5-7-9-18)35-23-13-10-19(29(30,31)32)16-22(23)25(21)39-20/h5-8,10,13,16,18,20-21,24-25,35H,9,11-12,14-15,17H2,1-4H3,(H2,33,34,37)/t18?,20-,21+,24+,25+/m1/s1
InChIKeySLDFBFSYMIBMEA-AKBMTKPVSA-N
XLogP5.63
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[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]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[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]-N-methylcarbamate (CID 70800812) is tert-butyl N-[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]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[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]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[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]-N-methylcarbamate is CN(CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[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]-N-methylcarbamate?
The InChIKey is SLDFBFSYMIBMEA-AKBMTKPVSA-N. The full InChI is InChI=1S/C29H39F3N4O4/c1-28(2,3)40-27(38)36(4)15-14-33-26(37)34-17-20-11-12-21-24(18-8-6-5-7-9-18)35-23-13-10-19(29(30,31)32)16-22(23)25(21)39-20/h5-8,10,13,16,18,20-21,24-25,35H,9,11-12,14-15,17H2,1-4H3,(H2,33,34,37)/t18?,20-,21+,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[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]-N-methylcarbamate?
tert-butyl N-[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]-N-methylcarbamate has a molecular weight of 564.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]-N-methylcarbamate is sourced from PubChem (CID 70800812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).