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

C29H26N4O4 — CID 46265660

IUPAC9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O
InChIInChI=1S/C29H26N4O4/c1-16-9-5-6-10-18(16)25-23-26(31(2)29(36)32(3)28(23)35)27-24(17-13-14-21(34)22(15-17)37-4)30-19-11-7-8-12-20(19)33(25)27/h5-15,24,30,34H,1-4H3
InChIKeyATQBOCVZFYBGMH-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.23
Rot. Bonds3

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

9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46265660) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46265660
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O
InChIInChI=1S/C29H26N4O4/c1-16-9-5-6-10-18(16)25-23-26(31(2)29(36)32(3)28(23)35)27-24(17-13-14-21(34)22(15-17)37-4)30-19-11-7-8-12-20(19)33(25)27/h5-15,24,30,34H,1-4H3
InChIKeyATQBOCVZFYBGMH-UHFFFAOYSA-N
XLogP4.23
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[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-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46265660) is 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1cc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O.
What is the InChIKey of 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is ATQBOCVZFYBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-16-9-5-6-10-18(16)25-23-26(31(2)29(36)32(3)28(23)35)27-24(17-13-14-21(34)22(15-17)37-4)30-19-11-7-8-12-20(19)33(25)27/h5-15,24,30,34H,1-4H3.
What are the key properties of 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 494.55 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).