propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate

C32H45N5O2 — CID 160796907

IUPACpropan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate
SMILESCCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(N5CCC(C)CC5)nc4)ccn23)CC1
InChIInChI=1S/C32H45N5O2/c1-7-34-16-18-35(19-17-34)25(6)31-24(5)28(32(38)39-22(2)3)20-29-27(12-15-37(29)31)26-8-9-30(33-21-26)36-13-10-23(4)11-14-36/h8-9,12,15,20-23,25H,7,10-11,13-14,16-19H2,1-6H3
InChIKeyBMBJBBOWJIEXHW-UHFFFAOYSA-N
MW531.75 g/mol
LogP5.81
Rot. Bonds7

About propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate

propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate (PubChem CID 160796907) has the molecular formula C32H45N5O2 and a molecular weight of 531.75 g/mol. Its IUPAC name is propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate
PubChem CID160796907
Molecular FormulaC32H45N5O2
Molecular Weight531.75 g/mol
Exact Mass531.36
IUPAC Namepropan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate
SMILESCCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(N5CCC(C)CC5)nc4)ccn23)CC1
InChIInChI=1S/C32H45N5O2/c1-7-34-16-18-35(19-17-34)25(6)31-24(5)28(32(38)39-22(2)3)20-29-27(12-15-37(29)31)26-8-9-30(33-21-26)36-13-10-23(4)11-14-36/h8-9,12,15,20-23,25H,7,10-11,13-14,16-19H2,1-6H3
InChIKeyBMBJBBOWJIEXHW-UHFFFAOYSA-N
XLogP5.81
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate (CID 160796907) is propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate is CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(N5CCC(C)CC5)nc4)ccn23)CC1.
What is the InChIKey of propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate?
The InChIKey is BMBJBBOWJIEXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O2/c1-7-34-16-18-35(19-17-34)25(6)31-24(5)28(32(38)39-22(2)3)20-29-27(12-15-37(29)31)26-8-9-30(33-21-26)36-13-10-23(4)11-14-36/h8-9,12,15,20-23,25H,7,10-11,13-14,16-19H2,1-6H3.
What are the key properties of propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate?
propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate has a molecular weight of 531.75 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]indolizine-7-carboxylate is sourced from PubChem (CID 160796907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).