ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

C72H55N3O4 — CID 167025875

IUPACethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
SMILESCCOC(=O)CCC1(CC2(CC3(CCC(=O)OCC)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21
InChIInChI=1S/C72H55N3O4/c1-3-78-62(76)35-37-70(53-32-29-44-17-5-11-23-50(44)64(53)67-56(70)39-47-20-8-14-26-59(47)73-67)42-72(55-34-31-46-19-7-13-25-52(46)66(55)69-58(72)41-49-22-10-16-28-61(49)75-69)43-71(38-36-63(77)79-4-2)54-33-30-45-18-6-12-24-51(45)65(54)68-57(71)40-48-21-9-15-27-60(48)74-68/h5-34,39-41H,3-4,35-38,42-43H2,1-2H3
InChIKeyHJJMVXUSJQWPJK-UHFFFAOYSA-N
MW1026.25 g/mol
LogP16.46
Rot. Bonds12

About ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (PubChem CID 167025875) has the molecular formula C72H55N3O4 and a molecular weight of 1026.25 g/mol. Its IUPAC name is ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
PubChem CID167025875
Molecular FormulaC72H55N3O4
Molecular Weight1026.25 g/mol
Exact Mass1025.42
IUPAC Nameethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
SMILESCCOC(=O)CCC1(CC2(CC3(CCC(=O)OCC)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21
InChIInChI=1S/C72H55N3O4/c1-3-78-62(76)35-37-70(53-32-29-44-17-5-11-23-50(44)64(53)67-56(70)39-47-20-8-14-26-59(47)73-67)42-72(55-34-31-46-19-7-13-25-52(46)66(55)69-58(72)41-49-22-10-16-28-61(49)75-69)43-71(38-36-63(77)79-4-2)54-33-30-45-18-6-12-24-51(45)65(54)68-57(71)40-48-21-9-15-27-60(48)74-68/h5-34,39-41H,3-4,35-38,42-43H2,1-2H3
InChIKeyHJJMVXUSJQWPJK-UHFFFAOYSA-N
XLogP16.46
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.25
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-butyl-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
CID 163871305
phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
CID 163871306
methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 164705475
ethyl 2-[2-chloro-11-(2-ethoxy-2-oxoethyl)indeno[1,2-b]quinolin-11-yl]acetate
CID 167026220
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
4-[11-(3-oxobutyl)indeno[1,2-b]quinolin-11-yl]butan-2-one
CID 163648213
hexakis(carbon dioxide);ethyl 3-[(11S)-11-[[(11R)-11-butylindeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate;ethyl 2-[(11R)-11-[[(11R)-11-propylindeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate;methyl 2-[(11R)-11-[[(11R)-11-ethylindeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate;methyl 3-[(11S)-11-[[(11R)-11-propylindeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate;phenyl 2-[(11R)-11-[[(11R)-11-benzylindeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate;phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839122
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
3-[11-(2-carboxyethyl)indeno[1,2-b]quinolin-11-yl]propanoic acid
CID 1248929
ethyl butanoate;quinoline
CID 174829531
ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
CID 102066296
ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42721094

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?
The IUPAC name of ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (CID 167025875) is ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.
What is the SMILES notation for ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?
The canonical SMILES for ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is CCOC(=O)CCC1(CC2(CC3(CCC(=O)OCC)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21.
What is the InChIKey of ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?
The InChIKey is HJJMVXUSJQWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55N3O4/c1-3-78-62(76)35-37-70(53-32-29-44-17-5-11-23-50(44)64(53)67-56(70)39-47-20-8-14-26-59(47)73-67)42-72(55-34-31-46-19-7-13-25-52(46)66(55)69-58(72)41-49-22-10-16-28-61(49)75-69)43-71(38-36-63(77)79-4-2)54-33-30-45-18-6-12-24-51(45)65(54)68-57(71)40-48-21-9-15-27-60(48)74-68/h5-34,39-41H,3-4,35-38,42-43H2,1-2H3.
What are the key properties of ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?
ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate has a molecular weight of 1026.25 g/mol, XLogP of 16.46, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[12-[[12-[[12-(3-ethoxy-3-oxopropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is sourced from PubChem (CID 167025875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).