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

C30H30N2O6 — CID 118198615

IUPAC6-[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
SMILESCC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(CCCCO)cc1)C3=O
InChIInChI=1S/C30H30N2O6/c1-17(2)15-20(16-34)32-29(37)23-12-10-21-25-22(11-13-24(26(23)25)30(32)38)28(36)31(27(21)35)19-8-6-18(7-9-19)5-3-4-14-33/h6-13,17,20,33-34H,3-5,14-16H2,1-2H3
InChIKeyZLFPFFMJSYFDHD-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.96
Rot. Bonds9

About 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

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 (PubChem CID 118198615) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID118198615
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name6-[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
SMILESCC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(CCCCO)cc1)C3=O
InChIInChI=1S/C30H30N2O6/c1-17(2)15-20(16-34)32-29(37)23-12-10-21-25-22(11-13-24(26(23)25)30(32)38)28(36)31(27(21)35)19-8-6-18(7-9-19)5-3-4-14-33/h6-13,17,20,33-34H,3-5,14-16H2,1-2H3
InChIKeyZLFPFFMJSYFDHD-UHFFFAOYSA-N
XLogP3.96
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(CO)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(CCCCO)cc1)C3=O.
What is the InChIKey of 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?
The InChIKey is ZLFPFFMJSYFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-17(2)15-20(16-34)32-29(37)23-12-10-21-25-22(11-13-24(26(23)25)30(32)38)28(36)31(27(21)35)19-8-6-18(7-9-19)5-3-4-14-33/h6-13,17,20,33-34H,3-5,14-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 514.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118198615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).