8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

C49H42N2O7 — CID 139251127

IUPAC8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILESCOc1cc(-c2c3n(c4c(=O)[nH]c5cc(OCc6ccccc6)c(OC)cc5c24)CCc2cc(OCc4ccccc4)c(OC)cc2-3)ccc1OCc1ccccc1
InChIInChI=1S/C49H42N2O7/c1-53-40-24-35(19-20-39(40)56-28-31-13-7-4-8-14-31)45-46-37-26-42(55-3)44(58-30-33-17-11-6-12-18-33)27-38(37)50-49(52)48(46)51-22-21-34-23-43(41(54-2)25-36(34)47(45)51)57-29-32-15-9-5-10-16-32/h4-20,23-27H,21-22,28-30H2,1-3H3,(H,50,52)
InChIKeyRQRDDKILVPVVIA-UHFFFAOYSA-N
MW770.88 g/mol
LogP10.14
Rot. Bonds13

About 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one (PubChem CID 139251127) has the molecular formula C49H42N2O7 and a molecular weight of 770.88 g/mol. Its IUPAC name is 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one.

Molecular Properties

Compound Name8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
PubChem CID139251127
Molecular FormulaC49H42N2O7
Molecular Weight770.88 g/mol
Exact Mass770.30
IUPAC Name8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILESCOc1cc(-c2c3n(c4c(=O)[nH]c5cc(OCc6ccccc6)c(OC)cc5c24)CCc2cc(OCc4ccccc4)c(OC)cc2-3)ccc1OCc1ccccc1
InChIInChI=1S/C49H42N2O7/c1-53-40-24-35(19-20-39(40)56-28-31-13-7-4-8-14-31)45-46-37-26-42(55-3)44(58-30-33-17-11-6-12-18-33)27-38(37)50-49(52)48(46)51-22-21-34-23-43(41(54-2)25-36(34)47(45)51)57-29-32-15-9-5-10-16-32/h4-20,23-27H,21-22,28-30H2,1-3H3,(H,50,52)
InChIKeyRQRDDKILVPVVIA-UHFFFAOYSA-N
XLogP10.14
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one 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

8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 58685468
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
CID 58773606
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
6-methoxy-7-phenylmethoxy-1H-3,1-benzoxazine-2,4-dione
CID 11185633
methyl 1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-(2-prop-2-enoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135012018
3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15815881
ethyl [3-(3-fluoro-4-methoxyphenyl)-5-methoxy-6-phenylmethoxy-1H-indol-2-yl] carbonate
CID 67622122
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
8,9-dimethoxy-1-phenyl-3-(2-phenylethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 23254647
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10897402

Frequently Asked Questions

What is the IUPAC name of 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The IUPAC name of 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one (CID 139251127) is 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one.
What is the SMILES notation for 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The canonical SMILES for 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one is COc1cc(-c2c3n(c4c(=O)[nH]c5cc(OCc6ccccc6)c(OC)cc5c24)CCc2cc(OCc4ccccc4)c(OC)cc2-3)ccc1OCc1ccccc1.
What is the InChIKey of 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The InChIKey is RQRDDKILVPVVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O7/c1-53-40-24-35(19-20-39(40)56-28-31-13-7-4-8-14-31)45-46-37-26-42(55-3)44(58-30-33-17-11-6-12-18-33)27-38(37)50-49(52)48(46)51-22-21-34-23-43(41(54-2)25-36(34)47(45)51)57-29-32-15-9-5-10-16-32/h4-20,23-27H,21-22,28-30H2,1-3H3,(H,50,52).
What are the key properties of 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one has a molecular weight of 770.88 g/mol, XLogP of 10.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one is sourced from PubChem (CID 139251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).