6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C40H34N2O6 — CID 59005438

IUPAC6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC=COc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C3CCCC3)c(OC=C)c2)C4=O)ccc1C1CCCC1
InChIInChI=1S/C40H34N2O6/c1-3-47-33-21-25(13-15-27(33)23-9-5-6-10-23)41-37(43)29-17-19-31-36-32(20-18-30(35(29)36)38(41)44)40(46)42(39(31)45)26-14-16-28(24-11-7-8-12-24)34(22-26)48-4-2/h3-4,13-24H,1-2,5-12H2
InChIKeyBBTXORFYZVYYEL-UHFFFAOYSA-N
MW638.72 g/mol
LogP8.80
Rot. Bonds8

About 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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 59005438) has the molecular formula C40H34N2O6 and a molecular weight of 638.72 g/mol. Its IUPAC name is 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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 CID59005438
Molecular FormulaC40H34N2O6
Molecular Weight638.72 g/mol
Exact Mass638.24
IUPAC Name6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESC=COc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C3CCCC3)c(OC=C)c2)C4=O)ccc1C1CCCC1
InChIInChI=1S/C40H34N2O6/c1-3-47-33-21-25(13-15-27(33)23-9-5-6-10-23)41-37(43)29-17-19-31-36-32(20-18-30(35(29)36)38(41)44)40(46)42(39(31)45)26-14-16-28(24-11-7-8-12-24)34(22-26)48-4-2/h3-4,13-24H,1-2,5-12H2
InChIKeyBBTXORFYZVYYEL-UHFFFAOYSA-N
XLogP8.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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 59005438) is 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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 C=COc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C3CCCC3)c(OC=C)c2)C4=O)ccc1C1CCCC1.
What is the InChIKey of 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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 BBTXORFYZVYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O6/c1-3-47-33-21-25(13-15-27(33)23-9-5-6-10-23)41-37(43)29-17-19-31-36-32(20-18-30(35(29)36)38(41)44)40(46)42(39(31)45)26-14-16-28(24-11-7-8-12-24)34(22-26)48-4-2/h3-4,13-24H,1-2,5-12H2.
What are the key properties of 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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(4-cyclopentyl-3-ethenoxyphenyl)-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 638.72 g/mol, XLogP of 8.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-cyclopentyl-3-ethenoxyphenyl)-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 59005438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).