6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C29H28N2O5 — CID 118026382

IUPAC6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CO)CC(C)C)C3=O
InChIInChI=1S/C29H28N2O5/c1-5-17-8-6-7-16(4)25(17)31-28(35)21-11-9-19-23-20(10-12-22(24(21)23)29(31)36)27(34)30(26(19)33)18(14-32)13-15(2)3/h6-12,15,18,32H,5,13-14H2,1-4H3
InChIKeyAKJFOMRKBZHJNW-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.51
Rot. Bonds6

About 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118026382) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118026382
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CO)CC(C)C)C3=O
InChIInChI=1S/C29H28N2O5/c1-5-17-8-6-7-16(4)25(17)31-28(35)21-11-9-19-23-20(10-12-22(24(21)23)29(31)36)27(34)30(26(19)33)18(14-32)13-15(2)3/h6-12,15,18,32H,5,13-14H2,1-4H3
InChIKeyAKJFOMRKBZHJNW-UHFFFAOYSA-N
XLogP4.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

7,18-bis[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 177446063
7,18-bis(1-hydroxy-4-methylpentan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139372441
2-(2-ethyl-6-methylphenyl)-5-hydroxyisoindole-1,3-dione
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6-(1-hydroxy-4-methylpentan-2-yl)-13-(N-phenylanilino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118199038
6-[4-(4-hydroxybutyl)phenyl]-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118198615
3,4-dibromo-1-(2-ethyl-6-methylphenyl)pyrrole-2,5-dione
CID 14349492
6-(2-ethyl-6-methylphenyl)-13-[(4-methyl-1,3-thiazol-2-yl)amino]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 89274066
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 153390184
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6-(2-ethyl-6-methylphenyl)-2-(1-hydroxybutan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
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6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
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6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 146355844

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118026382) is 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCc1cccc(C)c1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(CO)CC(C)C)C3=O.
What is the InChIKey of 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is AKJFOMRKBZHJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-5-17-8-6-7-16(4)25(17)31-28(35)21-11-9-19-23-20(10-12-22(24(21)23)29(31)36)27(34)30(26(19)33)18(14-32)13-15(2)3/h6-12,15,18,32H,5,13-14H2,1-4H3.
What are the key properties of 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 484.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-6-methylphenyl)-13-(1-hydroxy-4-methylpentan-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 118026382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).