6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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

C43H37N3O4 — CID 58391731

IUPAC6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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
SMILESCCCCCC(C)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(n1c(-c2ccccc2)c2cc(C)c(C)cc2c1-c1ccccc1)C3=O
InChIInChI=1S/C43H37N3O4/c1-5-6-9-14-27(4)44-40(47)30-19-21-32-37-33(22-20-31(36(30)37)41(44)48)43(50)46(42(32)49)45-38(28-15-10-7-11-16-28)34-23-25(2)26(3)24-35(34)39(45)29-17-12-8-13-18-29/h7-8,10-13,15-24,27H,5-6,9,14H2,1-4H3
InChIKeyGQYRFYSYHWLLHV-UHFFFAOYSA-N
MW659.79 g/mol
LogP9.24
Rot. Bonds8

About 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 58391731) has the molecular formula C43H37N3O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 CID58391731
Molecular FormulaC43H37N3O4
Molecular Weight659.79 g/mol
Exact Mass659.28
IUPAC Name6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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
SMILESCCCCCC(C)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(n1c(-c2ccccc2)c2cc(C)c(C)cc2c1-c1ccccc1)C3=O
InChIInChI=1S/C43H37N3O4/c1-5-6-9-14-27(4)44-40(47)30-19-21-32-37-33(22-20-31(36(30)37)41(44)48)43(50)46(42(32)49)45-38(28-15-10-7-11-16-28)34-23-25(2)26(3)24-35(34)39(45)29-17-12-8-13-18-29/h7-8,10-13,15-24,27H,5-6,9,14H2,1-4H3
InChIKeyGQYRFYSYHWLLHV-UHFFFAOYSA-N
XLogP9.24
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-heptan-2-yl-13-(13-heptan-2-yl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 59734863
6-(13-heptan-2-yl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-13-methyl-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 70876454
6-heptan-2-yl-13-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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 71168540
7-butyl-18-heptan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20829636
11,26-dibromo-7,18-di(hexan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118879798
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
17-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102479460
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
7,18-di(butan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 56637109

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 58391731) is 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 CCCCCC(C)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(n1c(-c2ccccc2)c2cc(C)c(C)cc2c1-c1ccccc1)C3=O.
What is the InChIKey of 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 GQYRFYSYHWLLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O4/c1-5-6-9-14-27(4)44-40(47)30-19-21-32-37-33(22-20-31(36(30)37)41(44)48)43(50)46(42(32)49)45-38(28-15-10-7-11-16-28)34-23-25(2)26(3)24-35(34)39(45)29-17-12-8-13-18-29/h7-8,10-13,15-24,27H,5-6,9,14H2,1-4H3.
What are the key properties of 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 659.79 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dimethyl-1,3-diphenylisoindol-2-yl)-13-heptan-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 58391731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).