11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C19H20N6O2 — CID 90407802

IUPAC11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOCCCCNc1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C19H20N6O2/c1-27-10-6-5-9-20-19-21-11-14-16-15(12-22-24-16)18(26)25(17(14)23-19)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyGKJJHGOKWQFUKF-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.50
Rot. Bonds7

About 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407802) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407802
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOCCCCNc1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C19H20N6O2/c1-27-10-6-5-9-20-19-21-11-14-16-15(12-22-24-16)18(26)25(17(14)23-19)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyGKJJHGOKWQFUKF-UHFFFAOYSA-N
XLogP2.50
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407802) is 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COCCCCNc1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is GKJJHGOKWQFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-27-10-6-5-9-20-19-21-11-14-16-15(12-22-24-16)18(26)25(17(14)23-19)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 364.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).