1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C19H15NO2 — CID 3136545

IUPAC1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C19H15NO2/c1-19-12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)19)15-16(19)18(22)20-17(15)21/h2-9,14-16H,1H3,(H,20,21,22)
InChIKeySSDZGYRUDLCXBP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.34
Rot. Bonds

About 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3136545) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3136545
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C19H15NO2/c1-19-12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)19)15-16(19)18(22)20-17(15)21/h2-9,14-16H,1H3,(H,20,21,22)
InChIKeySSDZGYRUDLCXBP-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-Dihydro-9,10-ethanoanthracene-11,12-dicarboximide
CID 601392
17-(2,5-Dioxopyrrolidin-1-yl)-17-azapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 2952807
N-(2-{16,18-dioxo-17-azapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}ethyl)acetamide
CID 2960427
3-Chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 44156934
(1S,4aS,10aR)-N-(adamantane-1-carbonyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44403570
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44403571
4-Chloro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 44563971
4-Acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 155516349
17-Heptyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155519911
N-heptyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxamide
CID 155520693
1-(Benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155550809
1-(Heptoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155551511

Frequently Asked Questions

What is the IUPAC name of 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3136545) is 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.
What is the InChIKey of 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is SSDZGYRUDLCXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-19-12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)19)15-16(19)18(22)20-17(15)21/h2-9,14-16H,1H3,(H,20,21,22).
What are the key properties of 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 289.33 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3136545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).