ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate

C28H34N4O5 — CID 138733401

IUPACethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c(C(C)=O)c1C
InChIInChI=1S/C28H34N4O5/c1-7-36-26(34)23-15-22-14-21(17-32(22)25(18(23)2)19(3)33)20-8-9-24(29-16-20)30-10-12-31(13-11-30)27(35)37-28(4,5)6/h8-9,14-17H,7,10-13H2,1-6H3
InChIKeyGCJGZXWVGNZPJP-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.75
Rot. Bonds5

About ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate

ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate (PubChem CID 138733401) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate
PubChem CID138733401
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Nameethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c(C(C)=O)c1C
InChIInChI=1S/C28H34N4O5/c1-7-36-26(34)23-15-22-14-21(17-32(22)25(18(23)2)19(3)33)20-8-9-24(29-16-20)30-10-12-31(13-11-30)27(35)37-28(4,5)6/h8-9,14-17H,7,10-13H2,1-6H3
InChIKeyGCJGZXWVGNZPJP-UHFFFAOYSA-N
XLogP4.75
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate?
The IUPAC name of ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate (CID 138733401) is ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate?
The canonical SMILES for ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cn2c(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate?
The InChIKey is GCJGZXWVGNZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-7-36-26(34)23-15-22-14-21(17-32(22)25(18(23)2)19(3)33)20-8-9-24(29-16-20)30-10-12-31(13-11-30)27(35)37-28(4,5)6/h8-9,14-17H,7,10-13H2,1-6H3.
What are the key properties of ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate?
ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]indolizine-7-carboxylate is sourced from PubChem (CID 138733401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).