tert-butyl N-[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]methylamino]butyl]carbamate

C29H40F3N3O3 — CID 70804137

About tert-butyl N-[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]methylamino]butyl]carbamate

tert-butyl N-[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]methylamino]butyl]carbamate (PubChem CID 70804137) has the molecular formula C29H40F3N3O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[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]methylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[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]methylamino]butyl]carbamate
• PubChem CID: 70804137
• Molecular Formula: C29H40F3N3O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: tert-butyl N-[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]methylamino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
• InChI: InChI=1S/C29H40F3N3O3/c1-28(2,3)38-27(36)34-16-8-7-15-33-18-21-12-13-22-25(19-9-5-4-6-10-19)35-24-14-11-20(29(30,31)32)17-23(24)26(22)37-21/h4-6,9,11,14,17,19,21-22,25-26,33,35H,7-8,10,12-13,15-16,18H2,1-3H3,(H,34,36)/t19?,21-,22+,25+,26+/m1/s1
• InChIKey: TXCKPWYVRQOVFX-LEZPQXETSA-N
• XLogP: 6.36
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]methylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[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]methylamino]butyl]carbamate (CID 70804137) is tert-butyl N-[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]methylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[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]methylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[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]methylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.

What is the InChIKey of tert-butyl N-[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]methylamino]butyl]carbamate?

The InChIKey is TXCKPWYVRQOVFX-LEZPQXETSA-N. The full InChI is InChI=1S/C29H40F3N3O3/c1-28(2,3)38-27(36)34-16-8-7-15-33-18-21-12-13-22-25(19-9-5-4-6-10-19)35-24-14-11-20(29(30,31)32)17-23(24)26(22)37-21/h4-6,9,11,14,17,19,21-22,25-26,33,35H,7-8,10,12-13,15-16,18H2,1-3H3,(H,34,36)/t19?,21-,22+,25+,26+/m1/s1.

What are the key properties of tert-butyl N-[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]methylamino]butyl]carbamate?

tert-butyl N-[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]methylamino]butyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[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]methylamino]butyl]carbamate is sourced from PubChem (CID 70804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).