propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate

C27H32N2O2 — CID 163973023

IUPACpropan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCC(C)CC1
InChIInChI=1S/C27H32N2O2/c1-18(2)31-27(30)24-17-25-23(22-9-7-6-8-10-22)13-16-29(25)26(20(24)4)21(5)28-14-11-19(3)12-15-28/h6-10,13,16-19H,5,11-12,14-15H2,1-4H3
InChIKeySRQVKTMFHLGEFK-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.18
Rot. Bonds5

About propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate

propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate (PubChem CID 163973023) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate
PubChem CID163973023
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Namepropan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCC(C)CC1
InChIInChI=1S/C27H32N2O2/c1-18(2)31-27(30)24-17-25-23(22-9-7-6-8-10-22)13-16-29(25)26(20(24)4)21(5)28-14-11-19(3)12-15-28/h6-10,13,16-19H,5,11-12,14-15H2,1-4H3
InChIKeySRQVKTMFHLGEFK-UHFFFAOYSA-N
XLogP6.18
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-methyl-5-(1-morpholin-4-ylethenyl)-1-(1H-pyrazol-4-yl)indolizine-7-carboxylate
CID 139311116
propan-2-yl 1-bromo-6-methyl-5-(1-piperazin-1-ylethenyl)indolizine-7-carboxylate
CID 138733398
propan-2-yl 6-methyl-5-(1-morpholin-4-ylethyl)-1-phenylindolizine-7-carboxylate
CID 139311524
propan-2-yl 5-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]-6-methyl-2-pyridin-4-ylindolizine-7-carboxylate
CID 139312187
propan-2-yl 2-bromo-5-[1-(4-cyanopiperidin-1-yl)ethenyl]-6-methylindolizine-7-carboxylate
CID 138733582
propan-2-yl 2-bromo-6-methyl-5-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]indolizine-7-carboxylate
CID 138733675
propan-2-yl 1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 139312213
propan-2-yl 1-[2-methyl-3-(1-morpholin-4-ylethenyl)phenyl]indolizine-7-carboxylate
CID 175336975
propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 175336958
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate (CID 163973023) is propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate is C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCC(C)CC1.
What is the InChIKey of propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate?
The InChIKey is SRQVKTMFHLGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18(2)31-27(30)24-17-25-23(22-9-7-6-8-10-22)13-16-29(25)26(20(24)4)21(5)28-14-11-19(3)12-15-28/h6-10,13,16-19H,5,11-12,14-15H2,1-4H3.
What are the key properties of propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate?
propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-5-[1-(4-methylpiperidin-1-yl)ethenyl]-1-phenylindolizine-7-carboxylate is sourced from PubChem (CID 163973023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).