5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one

C26H28N2O4 — CID 142184570

IUPAC5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
SMILESCOc1cc2c(c(OC)c1)C1C3N4CC3(C(=O)c3ccccc3)CCCC4C(=O)N1CC2
InChIInChI=1S/C26H28N2O4/c1-31-18-13-17-10-12-27-22(21(17)20(14-18)32-2)23-26(24(29)16-7-4-3-5-8-16)11-6-9-19(25(27)30)28(23)15-26/h3-5,7-8,13-14,19,22-23H,6,9-12,15H2,1-2H3
InChIKeyGLPZIDVMYWMXFG-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.25
Rot. Bonds4

About 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one

5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one (PubChem CID 142184570) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one.

Molecular Properties

Compound Name5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
PubChem CID142184570
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
SMILESCOc1cc2c(c(OC)c1)C1C3N4CC3(C(=O)c3ccccc3)CCCC4C(=O)N1CC2
InChIInChI=1S/C26H28N2O4/c1-31-18-13-17-10-12-27-22(21(17)20(14-18)32-2)23-26(24(29)16-7-4-3-5-8-16)11-6-9-19(25(27)30)28(23)15-26/h3-5,7-8,13-14,19,22-23H,6,9-12,15H2,1-2H3
InChIKeyGLPZIDVMYWMXFG-UHFFFAOYSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
CID 11669966
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
CID 139080385
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
CID 142184743
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
CID 59099971
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
CID 142184718
(6aS,12bR)-1,3-dimethoxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene
CID 56654264
(4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate
CID 142184734

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one?
The IUPAC name of 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one (CID 142184570) is 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one.
What is the SMILES notation for 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one?
The canonical SMILES for 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one is COc1cc2c(c(OC)c1)C1C3N4CC3(C(=O)c3ccccc3)CCCC4C(=O)N1CC2.
What is the InChIKey of 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one?
The InChIKey is GLPZIDVMYWMXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-18-13-17-10-12-27-22(21(17)20(14-18)32-2)23-26(24(29)16-7-4-3-5-8-16)11-6-9-19(25(27)30)28(23)15-26/h3-5,7-8,13-14,19,22-23H,6,9-12,15H2,1-2H3.
What are the key properties of 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one?
5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one has a molecular weight of 432.52 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one is sourced from PubChem (CID 142184570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).