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

C27H30N2O6 — CID 21363715

IUPAC1-(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
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6/c1-33-21-14-17(15-22(34-2)25(21)35-3)24(30)27(32)29-19-11-6-12-20(29)26(31)28-13-7-9-16-8-4-5-10-18(16)23(19)28/h4-5,8,10,14-15,19-20,23H,6-7,9,11-13H2,1-3H3
InChIKeyLZUKIVHUDOTBKD-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.17
Rot. Bonds5

About 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

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 (PubChem CID 21363715) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID21363715
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-(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
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6/c1-33-21-14-17(15-22(34-2)25(21)35-3)24(30)27(32)29-19-11-6-12-20(29)26(31)28-13-7-9-16-8-4-5-10-18(16)23(19)28/h4-5,8,10,14-15,19-20,23H,6-7,9,11-13H2,1-3H3
InChIKeyLZUKIVHUDOTBKD-UHFFFAOYSA-N
XLogP3.17
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-7-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10292630
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
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-(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-(3,4,5-trimethoxyphenyl)-1,4,5,9b-tetrahydroazeto[2,1-a]isoquinolin-2-one
CID 177473444
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-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;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate
CID 161217461
3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide
CID 10695574
4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane
CID 160938992
1-[3-[1-(3,4-dimethoxyphenyl)-7-phenylheptan-4-yl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10233518
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCCN2C3=O)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is LZUKIVHUDOTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-33-21-14-17(15-22(34-2)25(21)35-3)24(30)27(32)29-19-11-6-12-20(29)26(31)28-13-7-9-16-8-4-5-10-18(16)23(19)28/h4-5,8,10,14-15,19-20,23H,6-7,9,11-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21363715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).