6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C47H54N2O4 — CID 135299810

IUPAC6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1cc2c3c(c(C)cc4c3c1C(=O)N(c1ccccc(C3CCCC3)cccc1)C4=O)C(=O)N(C1CCCCCC(CC3CCC3)CCCC1)C2=O
InChIInChI=1S/C47H54N2O4/c1-30-28-39-43-41(47(53)49(45(39)51)37-25-12-9-21-35(22-10-13-26-37)34-19-7-8-20-34)31(2)27-38-42(43)40(30)46(52)48(44(38)50)36-23-5-3-4-15-32(16-6-11-24-36)29-33-17-14-18-33/h9-10,12-13,21-22,25-28,32-34,36H,3-8,11,14-20,23-24,29H2,1-2H3/b12-9+,13-10+,21-9-,22-10+,25-12+,26-13-,35-21+,35-22+,37-25+,37-26+
InChIKeyGPJZHUKSHWAWQW-ZLUYVTBMSA-N
MW710.96 g/mol
LogP11.33
Rot. Bonds5

About 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 135299810) has the molecular formula C47H54N2O4 and a molecular weight of 710.96 g/mol. Its IUPAC name is 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID135299810
Molecular FormulaC47H54N2O4
Molecular Weight710.96 g/mol
Exact Mass710.41
IUPAC Name6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESCc1cc2c3c(c(C)cc4c3c1C(=O)N(c1ccccc(C3CCCC3)cccc1)C4=O)C(=O)N(C1CCCCCC(CC3CCC3)CCCC1)C2=O
InChIInChI=1S/C47H54N2O4/c1-30-28-39-43-41(47(53)49(45(39)51)37-25-12-9-21-35(22-10-13-26-37)34-19-7-8-20-34)31(2)27-38-42(43)40(30)46(52)48(44(38)50)36-23-5-3-4-15-32(16-6-11-24-36)29-33-17-14-18-33/h9-10,12-13,21-22,25-28,32-34,36H,3-8,11,14-20,23-24,29H2,1-2H3/b12-9+,13-10+,21-9-,22-10+,25-12+,26-13-,35-21+,35-22+,37-25+,37-26+
InChIKeyGPJZHUKSHWAWQW-ZLUYVTBMSA-N
XLogP11.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 135299810) is 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is Cc1cc2c3c(c(C)cc4c3c1C(=O)N(c1ccccc(C3CCCC3)cccc1)C4=O)C(=O)N(C1CCCCCC(CC3CCC3)CCCC1)C2=O.
What is the InChIKey of 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is GPJZHUKSHWAWQW-ZLUYVTBMSA-N. The full InChI is InChI=1S/C47H54N2O4/c1-30-28-39-43-41(47(53)49(45(39)51)37-25-12-9-21-35(22-10-13-26-37)34-19-7-8-20-34)31(2)27-38-42(43)40(30)46(52)48(44(38)50)36-23-5-3-4-15-32(16-6-11-24-36)29-33-17-14-18-33/h9-10,12-13,21-22,25-28,32-34,36H,3-8,11,14-20,23-24,29H2,1-2H3/b12-9+,13-10+,21-9-,22-10+,25-12+,26-13-,35-21+,35-22+,37-25+,37-26+.
What are the key properties of 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 710.96 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclobutylmethyl)cycloundecyl]-13-(6-cyclopentylcyclodeca-1,3,5,7,9-pentaen-1-yl)-2,9-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 135299810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).