(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

C42H39N3O6 — CID 56965843

IUPAC(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
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H]4c5c3c3c6c7c5[C@@H](C[C@@H]7N(Cc5ccc(OC)cc5)C(=O)[C@@H]6C[C@@H]32)C(=O)N4Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-29-35-37(31)34-28(40(43)46)17-32-38(34)36-30(42(48)44(32)20-23-6-12-26(50-2)13-7-23)18-33(39(35)36)45(41(29)47)21-24-8-14-27(51-3)15-9-24/h4-15,28-33H,16-21H2,1-3H3/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyJBIJYOLLSZKSPV-OKYIMTKNSA-N
MW681.79 g/mol
LogP6.42
Rot. Bonds9

About (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

(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 (PubChem CID 56965843) has the molecular formula C42H39N3O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56965843
Molecular FormulaC42H39N3O6
Molecular Weight681.79 g/mol
Exact Mass681.28
IUPAC Name(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
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H]4c5c3c3c6c7c5[C@@H](C[C@@H]7N(Cc5ccc(OC)cc5)C(=O)[C@@H]6C[C@@H]32)C(=O)N4Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-29-35-37(31)34-28(40(43)46)17-32-38(34)36-30(42(48)44(32)20-23-6-12-26(50-2)13-7-23)18-33(39(35)36)45(41(29)47)21-24-8-14-27(51-3)15-9-24/h4-15,28-33H,16-21H2,1-3H3/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyJBIJYOLLSZKSPV-OKYIMTKNSA-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 (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 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

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
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
(5S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazin-3-one
CID 16725898
7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
CID 74020999

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C(=O)[C@@H]3C[C@H]4c5c3c3c6c7c5[C@@H](C[C@@H]7N(Cc5ccc(OC)cc5)C(=O)[C@@H]6C[C@@H]32)C(=O)N4Cc2ccc(OC)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is JBIJYOLLSZKSPV-OKYIMTKNSA-N. The full InChI is InChI=1S/C42H39N3O6/c1-49-25-10-4-22(5-11-25)19-43-31-16-29-35-37(31)34-28(40(43)46)17-32-38(34)36-30(42(48)44(32)20-23-6-12-26(50-2)13-7-23)18-33(39(35)36)45(41(29)47)21-24-8-14-27(51-3)15-9-24/h4-15,28-33H,16-21H2,1-3H3/t28-,29-,30-,31+,32+,33+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 56965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).