6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one

C26H28N2O3 — CID 626541

IUPAC6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one
SMILESCOc1cccc2c1NC1CCC3(CC(=O)c4ccccc4)CCCN4C(=O)CC21C43
InChIInChI=1S/C26H28N2O3/c1-31-20-10-5-9-18-23(20)27-21-11-13-25(15-19(29)17-7-3-2-4-8-17)12-6-14-28-22(30)16-26(18,21)24(25)28/h2-5,7-10,21,24,27H,6,11-16H2,1H3
InChIKeyCPZRZFGLHHXCFU-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.18
Rot. Bonds4

About 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one

6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one (PubChem CID 626541) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one.

Molecular Properties

Compound Name6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one
PubChem CID626541
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one
SMILESCOc1cccc2c1NC1CCC3(CC(=O)c4ccccc4)CCCN4C(=O)CC21C43
InChIInChI=1S/C26H28N2O3/c1-31-20-10-5-9-18-23(20)27-21-11-13-25(15-19(29)17-7-3-2-4-8-17)12-6-14-28-22(30)16-26(18,21)24(25)28/h2-5,7-10,21,24,27H,6,11-16H2,1H3
InChIKeyCPZRZFGLHHXCFU-UHFFFAOYSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-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

2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22212451
methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 101323725
5-methoxy-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 21350616
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
2-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 70486714
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
(3S)-3-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462765
(3R)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462732
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one?
The IUPAC name of 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one (CID 626541) is 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one.
What is the SMILES notation for 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one?
The canonical SMILES for 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one is COc1cccc2c1NC1CCC3(CC(=O)c4ccccc4)CCCN4C(=O)CC21C43.
What is the InChIKey of 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one?
The InChIKey is CPZRZFGLHHXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-31-20-10-5-9-18-23(20)27-21-11-13-25(15-19(29)17-7-3-2-4-8-17)12-6-14-28-22(30)16-26(18,21)24(25)28/h2-5,7-10,21,24,27H,6,11-16H2,1H3.
What are the key properties of 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one?
6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one has a molecular weight of 416.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one is sourced from PubChem (CID 626541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).