ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate

C26H26ClN3O4 — CID 127030590

IUPACethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc(Cl)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12
InChIInChI=1S/C26H26ClN3O4/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyFTJMSFBDYYCWTG-NRFANRHFSA-N
MW479.96 g/mol
LogP3.82
Rot. Bonds6

About ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate

ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate (PubChem CID 127030590) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate
PubChem CID127030590
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc(Cl)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12
InChIInChI=1S/C26H26ClN3O4/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyFTJMSFBDYYCWTG-NRFANRHFSA-N
XLogP3.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(naphthalene-2-carbonyl)indolizine-1-carboxamide;hydrochloride
CID 127032836
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
CID 11976725
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 91948555
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloroindolizine-2-carboxamide
CID 86272491
N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide
CID 54469785

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate (CID 127030590) is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2cccc(Cl)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.
What is the InChIKey of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate?
The InChIKey is FTJMSFBDYYCWTG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,28,32)/t21-/m0/s1.
What are the key properties of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate?
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate has a molecular weight of 479.96 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-chlorobenzoyl)indolizine-1-carboxylate is sourced from PubChem (CID 127030590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).