13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C24H25N3O3 — CID 130238466

IUPAC13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCCN1CC(=O)N2Cc3[nH]c4ccc(OCc5ccccc5)cc4c3CC2C1=O
InChIInChI=1S/C24H25N3O3/c1-2-10-26-14-23(28)27-13-21-19(12-22(27)24(26)29)18-11-17(8-9-20(18)25-21)30-15-16-6-4-3-5-7-16/h3-9,11,22,25H,2,10,12-15H2,1H3
InChIKeyJMRUMKBUGNVHHC-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.25
Rot. Bonds5

About 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 130238466) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID130238466
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCCN1CC(=O)N2Cc3[nH]c4ccc(OCc5ccccc5)cc4c3CC2C1=O
InChIInChI=1S/C24H25N3O3/c1-2-10-26-14-23(28)27-13-21-19(12-22(27)24(26)29)18-11-17(8-9-20(18)25-21)30-15-16-6-4-3-5-7-16/h3-9,11,22,25H,2,10,12-15H2,1H3
InChIKeyJMRUMKBUGNVHHC-UHFFFAOYSA-N
XLogP3.25
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 130238466) is 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCCN1CC(=O)N2Cc3[nH]c4ccc(OCc5ccccc5)cc4c3CC2C1=O.
What is the InChIKey of 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is JMRUMKBUGNVHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-10-26-14-23(28)27-13-21-19(12-22(27)24(26)29)18-11-17(8-9-20(18)25-21)30-15-16-6-4-3-5-7-16/h3-9,11,22,25H,2,10,12-15H2,1H3.
What are the key properties of 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 403.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 130238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).