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

C36H49F3N6O4 — CID 138733701

IUPACpropan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C36H49F3N6O4/c1-23(2)48-33(46)29-20-30-28(12-15-45(30)32(24(29)3)25(4)43-18-16-42(17-19-43)22-36(37,38)39)26-8-9-31(40-21-26)44-13-10-27(11-14-44)41-34(47)49-35(5,6)7/h8-9,12,15,20-21,23,25,27H,10-11,13-14,16-19,22H2,1-7H3,(H,41,47)
InChIKeyOWCCOPAQLOTTEX-UHFFFAOYSA-N
MW686.82 g/mol
LogP6.61
Rot. Bonds8

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

propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 138733701) has the molecular formula C36H49F3N6O4 and a molecular weight of 686.82 g/mol. Its IUPAC name is propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID138733701
Molecular FormulaC36H49F3N6O4
Molecular Weight686.82 g/mol
Exact Mass686.38
IUPAC Namepropan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C36H49F3N6O4/c1-23(2)48-33(46)29-20-30-28(12-15-45(30)32(24(29)3)25(4)43-18-16-42(17-19-43)22-36(37,38)39)26-8-9-31(40-21-26)44-13-10-27(11-14-44)41-34(47)49-35(5,6)7/h8-9,12,15,20-21,23,25,27H,10-11,13-14,16-19,22H2,1-7H3,(H,41,47)
InChIKeyOWCCOPAQLOTTEX-UHFFFAOYSA-N
XLogP6.61
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-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-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 138733701) is propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-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-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is OWCCOPAQLOTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N6O4/c1-23(2)48-33(46)29-20-30-28(12-15-45(30)32(24(29)3)25(4)43-18-16-42(17-19-43)22-36(37,38)39)26-8-9-31(40-21-26)44-13-10-27(11-14-44)41-34(47)49-35(5,6)7/h8-9,12,15,20-21,23,25,27H,10-11,13-14,16-19,22H2,1-7H3,(H,41,47).
What are the key properties of propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 686.82 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).