9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C29H25N3O5 — CID 46269447

IUPAC9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O
InChIInChI=1S/C29H25N3O5/c1-16-9-5-6-10-18(16)24-23-25(30(2)29(35)31(3)28(23)34)26-27(17-13-14-22(36-4)20(33)15-17)37-21-12-8-7-11-19(21)32(24)26/h5-15,27,33H,1-4H3
InChIKeyRXDLMRSPFZGQEV-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.20
Rot. Bonds3

About 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46269447) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46269447
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O
InChIInChI=1S/C29H25N3O5/c1-16-9-5-6-10-18(16)24-23-25(30(2)29(35)31(3)28(23)34)26-27(17-13-14-22(36-4)20(33)15-17)37-21-12-8-7-11-19(21)32(24)26/h5-15,27,33H,1-4H3
InChIKeyRXDLMRSPFZGQEV-UHFFFAOYSA-N
XLogP4.20
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46269447) is 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O.
What is the InChIKey of 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is RXDLMRSPFZGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-16-9-5-6-10-18(16)24-23-25(30(2)29(35)31(3)28(23)34)26-27(17-13-14-22(36-4)20(33)15-17)37-21-12-8-7-11-19(21)32(24)26/h5-15,27,33H,1-4H3.
What are the key properties of 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 495.54 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46269447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).