(9R)-9-(2-hydroxy-4-methylphenyl)-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

C29H25N3O4 — CID 92500682

IUPAC(9R)-9-(2-hydroxy-4-methylphenyl)-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
SMILESCc1ccc([C@H]2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1
InChIInChI=1S/C29H25N3O4/c1-16-13-14-19(21(33)15-16)27-26-25-23(28(34)31(4)29(35)30(25)3)24(18-10-6-5-9-17(18)2)32(26)20-11-7-8-12-22(20)36-27/h5-15,27,33H,1-4H3/t27-/m1/s1
InChIKeyQHWLUZWGZXOOLO-HHHXNRCGSA-N
MW479.54 g/mol
LogP4.50
Rot. Bonds2

About (9R)-9-(2-hydroxy-4-methylphenyl)-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

(9R)-9-(2-hydroxy-4-methylphenyl)-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 92500682) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (9R)-9-(2-hydroxy-4-methylphenyl)-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 Name(9R)-9-(2-hydroxy-4-methylphenyl)-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 CID92500682
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name(9R)-9-(2-hydroxy-4-methylphenyl)-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
SMILESCc1ccc([C@H]2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1
InChIInChI=1S/C29H25N3O4/c1-16-13-14-19(21(33)15-16)27-26-25-23(28(34)31(4)29(35)30(25)3)24(18-10-6-5-9-17(18)2)32(26)20-11-7-8-12-22(20)36-27/h5-15,27,33H,1-4H3/t27-/m1/s1
InChIKeyQHWLUZWGZXOOLO-HHHXNRCGSA-N
XLogP4.50
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-9-(2-hydroxy-4-methylphenyl)-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 (9R)-9-(2-hydroxy-4-methylphenyl)-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 (9R)-9-(2-hydroxy-4-methylphenyl)-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 92500682) is (9R)-9-(2-hydroxy-4-methylphenyl)-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 (9R)-9-(2-hydroxy-4-methylphenyl)-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 (9R)-9-(2-hydroxy-4-methylphenyl)-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 Cc1ccc([C@H]2Oc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1.
What is the InChIKey of (9R)-9-(2-hydroxy-4-methylphenyl)-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 QHWLUZWGZXOOLO-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-16-13-14-19(21(33)15-16)27-26-25-23(28(34)31(4)29(35)30(25)3)24(18-10-6-5-9-17(18)2)32(26)20-11-7-8-12-22(20)36-27/h5-15,27,33H,1-4H3/t27-/m1/s1.
What are the key properties of (9R)-9-(2-hydroxy-4-methylphenyl)-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?
(9R)-9-(2-hydroxy-4-methylphenyl)-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 479.54 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-hydroxy-4-methylphenyl)-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 92500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).