tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

C31H31F6N3O4 — CID 58910081

IUPACtert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(=O)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H31F6N3O4/c1-29(2,3)44-28(43)40-14-19(25-6-4-5-7-26(25)40)12-23-15-38-17-24(41)9-8-22(38)16-39(23)27(42)18-10-20(30(32,33)34)13-21(11-18)31(35,36)37/h4-7,10-11,13-14,22-23H,8-9,12,15-17H2,1-3H3/t22-,23-/m1/s1
InChIKeyMWMIXYVLICUYHR-DHIUTWEWSA-N
MW623.59 g/mol
LogP6.56
Rot. Bonds3

About tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (PubChem CID 58910081) has the molecular formula C31H31F6N3O4 and a molecular weight of 623.59 g/mol. Its IUPAC name is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
PubChem CID58910081
Molecular FormulaC31H31F6N3O4
Molecular Weight623.59 g/mol
Exact Mass623.22
IUPAC Nametert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(=O)CC[C@@H]3CN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H31F6N3O4/c1-29(2,3)44-28(43)40-14-19(25-6-4-5-7-26(25)40)12-23-15-38-17-24(41)9-8-22(38)16-39(23)27(42)18-10-20(30(32,33)34)13-21(11-18)31(35,36)37/h4-7,10-11,13-14,22-23H,8-9,12,15-17H2,1-3H3/t22-,23-/m1/s1
InChIKeyMWMIXYVLICUYHR-DHIUTWEWSA-N
XLogP6.56
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate (CID 58910081) is tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C[C@@H]2CN3CC(=O)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-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is MWMIXYVLICUYHR-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H31F6N3O4/c1-29(2,3)44-28(43)40-14-19(25-6-4-5-7-26(25)40)12-23-15-38-17-24(41)9-8-22(38)16-39(23)27(42)18-10-20(30(32,33)34)13-21(11-18)31(35,36)37/h4-7,10-11,13-14,22-23H,8-9,12,15-17H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 623.59 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 58910081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).