propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate

C28H39N5O4 — CID 138733709

IUPACpropan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H39N5O4/c1-18(2)36-26(34)23-16-22-15-21(25-29-9-10-30(25)8)17-33(22)24(19(23)3)20(4)31-11-13-32(14-12-31)27(35)37-28(5,6)7/h9-10,15-18,20H,11-14H2,1-8H3
InChIKeyCXGXVMATQOLEBS-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.83
Rot. Bonds5

About propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate

propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 138733709) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID138733709
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Namepropan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H39N5O4/c1-18(2)36-26(34)23-16-22-15-21(25-29-9-10-30(25)8)17-33(22)24(19(23)3)20(4)31-11-13-32(14-12-31)27(35)37-28(5,6)7/h9-10,15-18,20H,11-14H2,1-8H3
InChIKeyCXGXVMATQOLEBS-UHFFFAOYSA-N
XLogP4.83
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]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-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 138733709) is propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2cc(-c3nccn3C)cn2c1C(C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is CXGXVMATQOLEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-18(2)36-26(34)23-16-22-15-21(25-29-9-10-30(25)8)17-33(22)24(19(23)3)20(4)31-11-13-32(14-12-31)27(35)37-28(5,6)7/h9-10,15-18,20H,11-14H2,1-8H3.
What are the key properties of propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate?
propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).