tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

C34H39F6N3O3Sn — CID 58910083

IUPACtert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C([Sn](C)(C)C)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H30F6N3O3.3CH3.Sn/c1-29(2,3)43-28(42)40-16-20(25-9-4-5-10-26(25)40)14-24-17-38-11-7-6-8-23(38)18-39(24)27(41)19-12-21(30(32,33)34)15-22(13-19)31(35,36)37;;;;/h4-5,9-13,15-16,23-24H,6,8,14,17-18H2,1-3H3;3*1H3;/t23-,24-;;;;/m1..../s1
InChIKeyATOALHGYFZWQFV-PIJQHSLXSA-N
MW770.40 g/mol
LogP8.75
Rot. Bonds4

About tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (PubChem CID 58910083) has the molecular formula C34H39F6N3O3Sn and a molecular weight of 770.40 g/mol. Its IUPAC name is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID58910083
Molecular FormulaC34H39F6N3O3Sn
Molecular Weight770.40 g/mol
Exact Mass771.19
IUPAC Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C([Sn](C)(C)C)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H30F6N3O3.3CH3.Sn/c1-29(2,3)43-28(42)40-16-20(25-9-4-5-10-26(25)40)14-24-17-38-11-7-6-8-23(38)18-39(24)27(41)19-12-21(30(32,33)34)15-22(13-19)31(35,36)37;;;;/h4-5,9-13,15-16,23-24H,6,8,14,17-18H2,1-3H3;3*1H3;/t23-,24-;;;;/m1..../s1
InChIKeyATOALHGYFZWQFV-PIJQHSLXSA-N
XLogP8.75
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.40
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 58910083) is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3C=C([Sn](C)(C)C)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is ATOALHGYFZWQFV-PIJQHSLXSA-N. The full InChI is InChI=1S/C31H30F6N3O3.3CH3.Sn/c1-29(2,3)43-28(42)40-16-20(25-9-4-5-10-26(25)40)14-24-17-38-11-7-6-8-23(38)18-39(24)27(41)19-12-21(30(32,33)34)15-22(13-19)31(35,36)37;;;;/h4-5,9-13,15-16,23-24H,6,8,14,17-18H2,1-3H3;3*1H3;/t23-,24-;;;;/m1..../s1.
What are the key properties of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 770.40 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-trimethylstannyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58910083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).