6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C28H34N2O6 — CID 102474354

IUPAC6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(CC)(CO)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(CC)(CC)CO)C3=O
InChIInChI=1S/C28H34N2O6/c1-5-27(6-2,15-31)13-29-23(33)17-9-11-19-22-20(12-10-18(21(17)22)24(29)34)26(36)30(25(19)35)14-28(7-3,8-4)16-32/h9-12,31-32H,5-8,13-16H2,1-4H3
InChIKeyFOXMLSHBYFZZSV-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.63
Rot. Bonds10

About 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 102474354) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 Name6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 CID102474354
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCC(CC)(CO)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(CC)(CC)CO)C3=O
InChIInChI=1S/C28H34N2O6/c1-5-27(6-2,15-31)13-29-23(33)17-9-11-19-22-20(12-10-18(21(17)22)24(29)34)26(36)30(25(19)35)14-28(7-3,8-4)16-32/h9-12,31-32H,5-8,13-16H2,1-4H3
InChIKeyFOXMLSHBYFZZSV-UHFFFAOYSA-N
XLogP3.63
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 102474354) is 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 CCC(CC)(CO)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(CC)(CC)CO)C3=O.
What is the InChIKey of 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 FOXMLSHBYFZZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-5-27(6-2,15-31)13-29-23(33)17-9-11-19-22-20(12-10-18(21(17)22)24(29)34)26(36)30(25(19)35)14-28(7-3,8-4)16-32/h9-12,31-32H,5-8,13-16H2,1-4H3.
What are the key properties of 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 494.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-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 102474354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).