methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate

C40H38N4O6 — CID 11319858

IUPACmethyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate
SMILESCOC(=O)c1ccc(C23N4Cc5c(C)ccc(C)c5CN2C(=O)N2Cc5c(C)ccc(C)c5CN(C4=O)C23c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C40H38N4O6/c1-23-7-8-24(2)32-20-42-38(48)44-22-34-26(4)10-9-25(3)33(34)21-43-37(47)41(19-31(23)32)39(42,29-15-11-27(12-16-29)35(45)49-5)40(43,44)30-17-13-28(14-18-30)36(46)50-6/h7-18H,19-22H2,1-6H3
InChIKeyZEUIZORISLCVIT-UHFFFAOYSA-N
MW670.77 g/mol
LogP6.40
Rot. Bonds4

About methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate

methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate (PubChem CID 11319858) has the molecular formula C40H38N4O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate
PubChem CID11319858
Molecular FormulaC40H38N4O6
Molecular Weight670.77 g/mol
Exact Mass670.28
IUPAC Namemethyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate
SMILESCOC(=O)c1ccc(C23N4Cc5c(C)ccc(C)c5CN2C(=O)N2Cc5c(C)ccc(C)c5CN(C4=O)C23c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C40H38N4O6/c1-23-7-8-24(2)32-20-42-38(48)44-22-34-26(4)10-9-25(3)33(34)21-43-37(47)41(19-31(23)32)39(42,29-15-11-27(12-16-29)35(45)49-5)40(43,44)30-17-13-28(14-18-30)36(46)50-6/h7-18H,19-22H2,1-6H3
InChIKeyZEUIZORISLCVIT-UHFFFAOYSA-N
XLogP6.40
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate 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

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
CID 146167804
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(1-methylsulfonylcyclopropyl)benzoate
CID 165484033
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(3-acetyl-2-oxoimidazolidin-1-yl)benzoate
CID 71252328
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54677884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate?
The IUPAC name of methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate (CID 11319858) is methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate.
What is the SMILES notation for methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate?
The canonical SMILES for methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate is COC(=O)c1ccc(C23N4Cc5c(C)ccc(C)c5CN2C(=O)N2Cc5c(C)ccc(C)c5CN(C4=O)C23c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate?
The InChIKey is ZEUIZORISLCVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O6/c1-23-7-8-24(2)32-20-42-38(48)44-22-34-26(4)10-9-25(3)33(34)21-43-37(47)41(19-31(23)32)39(42,29-15-11-27(12-16-29)35(45)49-5)40(43,44)30-17-13-28(14-18-30)36(46)50-6/h7-18H,19-22H2,1-6H3.
What are the key properties of methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate?
methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate has a molecular weight of 670.77 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[23-(4-methoxycarbonylphenyl)-4,7,15,18-tetramethyl-11,24-dioxo-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaen-22-yl]benzoate is sourced from PubChem (CID 11319858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).