propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C39H52F3N5O4 — CID 134340905

IUPACpropan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(/C3=C/C=C(/N4CCC(NC(=O)OC(C)(C)C)CC4)CC=C=C3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C39H52F3N5O4/c1-26(2)50-36(48)33-24-34-32(16-19-47(34)35(27(33)3)28(4)45-22-20-44(21-23-45)25-39(40,41)42)29-10-8-9-11-31(13-12-29)46-17-14-30(15-18-46)43-37(49)51-38(5,6)7/h9-10,12-13,16,19,24,26,28,30H,11,14-15,17-18,20-23,25H2,1-7H3,(H,43,49)/b29-12+,31-13+
InChIKeyGLCARZCIATVUEK-AAAHOASESA-N
MW711.87 g/mol
LogP7.43
Rot. Bonds8

About propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 134340905) has the molecular formula C39H52F3N5O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID134340905
Molecular FormulaC39H52F3N5O4
Molecular Weight711.87 g/mol
Exact Mass711.40
IUPAC Namepropan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(/C3=C/C=C(/N4CCC(NC(=O)OC(C)(C)C)CC4)CC=C=C3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C39H52F3N5O4/c1-26(2)50-36(48)33-24-34-32(16-19-47(34)35(27(33)3)28(4)45-22-20-44(21-23-45)25-39(40,41)42)29-10-8-9-11-31(13-12-29)46-17-14-30(15-18-46)43-37(49)51-38(5,6)7/h9-10,12-13,16,19,24,26,28,30H,11,14-15,17-18,20-23,25H2,1-7H3,(H,43,49)/b29-12+,31-13+
InChIKeyGLCARZCIATVUEK-AAAHOASESA-N
XLogP7.43
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 134340905) is propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(/C3=C/C=C(/N4CCC(NC(=O)OC(C)(C)C)CC4)CC=C=C3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is GLCARZCIATVUEK-AAAHOASESA-N. The full InChI is InChI=1S/C39H52F3N5O4/c1-26(2)50-36(48)33-24-34-32(16-19-47(34)35(27(33)3)28(4)45-22-20-44(21-23-45)25-39(40,41)42)29-10-8-9-11-31(13-12-29)46-17-14-30(15-18-46)43-37(49)51-38(5,6)7/h9-10,12-13,16,19,24,26,28,30H,11,14-15,17-18,20-23,25H2,1-7H3,(H,43,49)/b29-12+,31-13+.
What are the key properties of propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 711.87 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-1-[(1E,3E)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]cycloocta-1,3,6,7-tetraen-1-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 134340905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).