14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione

C18H19N3O3 — CID 129320374

IUPAC14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione
SMILESCc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4C(CN)CO3
InChIInChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3
InChIKeyBJHHVEWRGQETER-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.36
Rot. Bonds1

About 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione

14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione (PubChem CID 129320374) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione.

Molecular Properties

Compound Name14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione
PubChem CID129320374
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione
SMILESCc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4C(CN)CO3
InChIInChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3
InChIKeyBJHHVEWRGQETER-UHFFFAOYSA-N
XLogP1.36
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione?
The IUPAC name of 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione (CID 129320374) is 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione.
What is the SMILES notation for 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione?
The canonical SMILES for 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione is Cc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4C(CN)CO3.
What is the InChIKey of 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione?
The InChIKey is BJHHVEWRGQETER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3.
What are the key properties of 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione?
14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione has a molecular weight of 325.37 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(aminomethyl)-3,6,10-trimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17),10-pentaene-4,12-dione is sourced from PubChem (CID 129320374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).