5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione

C42H39N3O6 — CID 75233524

IUPAC5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
SMILESCOc1ccc(CN2C(=O)C3CC2c2c3c3c(c4c2C2CC4N(Cc4ccc(OC)cc4)C2=O)C2CC3N(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-28(40(43)46)34-37(31)35-29-17-33(45(41(29)47)21-24-8-14-27(51-3)15-9-24)39(35)36-30-18-32(38(34)36)44(42(30)48)20-23-6-12-26(50-2)13-7-23/h4-15,28-33H,16-21H2,1-3H3
InChIKeyOCTLIHPORNFGET-UHFFFAOYSA-N
MW681.79 g/mol
LogP6.42
Rot. Bonds9

About 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione

5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione (PubChem CID 75233524) has the molecular formula C42H39N3O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione.

Molecular Properties

Compound Name5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
PubChem CID75233524
Molecular FormulaC42H39N3O6
Molecular Weight681.79 g/mol
Exact Mass681.28
IUPAC Name5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
SMILESCOc1ccc(CN2C(=O)C3CC2c2c3c3c(c4c2C2CC4N(Cc4ccc(OC)cc4)C2=O)C2CC3N(Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-28(40(43)46)34-37(31)35-29-17-33(45(41(29)47)21-24-8-14-27(51-3)15-9-24)39(35)36-30-18-32(38(34)36)44(42(30)48)20-23-6-12-26(50-2)13-7-23/h4-15,28-33H,16-21H2,1-3H3
InChIKeyOCTLIHPORNFGET-UHFFFAOYSA-N
XLogP6.42
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione with MolForge

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Related Compounds

(1S,4R,6S,9R,11S,14R)-2,7,12-tris[(4-methoxyphenyl)methyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-15,17,19-triene-3,8,13-trione
CID 56965843
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 86695663
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312
(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 10568253
(3R,6S)-3-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 11047909
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082545
7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
CID 74020999
(5S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazin-3-one
CID 16725898

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione?
The IUPAC name of 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione (CID 75233524) is 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione.
What is the SMILES notation for 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione?
The canonical SMILES for 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione is COc1ccc(CN2C(=O)C3CC2c2c3c3c(c4c2C2CC4N(Cc4ccc(OC)cc4)C2=O)C2CC3N(Cc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione?
The InChIKey is OCTLIHPORNFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-28(40(43)46)34-37(31)35-29-17-33(45(41(29)47)21-24-8-14-27(51-3)15-9-24)39(35)36-30-18-32(38(34)36)44(42(30)48)20-23-6-12-26(50-2)13-7-23/h4-15,28-33H,16-21H2,1-3H3.
What are the key properties of 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione?
5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione has a molecular weight of 681.79 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione is sourced from PubChem (CID 75233524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).