3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione

C29H33N3O2 — CID 132602307

IUPAC3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione
SMILESCCCCN1C(=O)c2cccc3c4c(cc(c23)C1=O)N(Cc1ccc(C)cc1)CN4CCCC
InChIInChI=1S/C29H33N3O2/c1-4-6-15-30-19-31(18-21-13-11-20(3)12-14-21)25-17-24-26-22(27(25)30)9-8-10-23(26)28(33)32(29(24)34)16-7-5-2/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyOKQKKPHYIOORGQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.13
Rot. Bonds8

About 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione

3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione (PubChem CID 132602307) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione.

Molecular Properties

Compound Name3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione
PubChem CID132602307
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione
SMILESCCCCN1C(=O)c2cccc3c4c(cc(c23)C1=O)N(Cc1ccc(C)cc1)CN4CCCC
InChIInChI=1S/C29H33N3O2/c1-4-6-15-30-19-31(18-21-13-11-20(3)12-14-21)25-17-24-26-22(27(25)30)9-8-10-23(26)28(33)32(29(24)34)16-7-5-2/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyOKQKKPHYIOORGQ-UHFFFAOYSA-N
XLogP6.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione?
The IUPAC name of 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione (CID 132602307) is 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione.
What is the SMILES notation for 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione?
The canonical SMILES for 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione is CCCCN1C(=O)c2cccc3c4c(cc(c23)C1=O)N(Cc1ccc(C)cc1)CN4CCCC.
What is the InChIKey of 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione?
The InChIKey is OKQKKPHYIOORGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-4-6-15-30-19-31(18-21-13-11-20(3)12-14-21)25-17-24-26-22(27(25)30)9-8-10-23(26)28(33)32(29(24)34)16-7-5-2/h8-14,17H,4-7,15-16,18-19H2,1-3H3.
What are the key properties of 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione?
3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione has a molecular weight of 455.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibutyl-13-[(4-methylphenyl)methyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione is sourced from PubChem (CID 132602307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).