2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone

C42H37N3O5 — CID 136619409

IUPAC2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCCC/C=C(/C)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5c(cc4C3=O)C(=O)N(c3ccc(C4CCCCC4)cc3C3=CC=CC3)C5=O)nc2c1
InChIInChI=1S/C42H37N3O5/c1-3-4-10-23(2)26-15-17-28-34(20-26)43-39(44-40(28)48)36-37(46)30-21-32-33(22-31(30)38(36)47)42(50)45(41(32)49)35-18-16-27(24-11-6-5-7-12-24)19-29(35)25-13-8-9-14-25/h8-10,13,15-22,24,36H,3-7,11-12,14H2,1-2H3,(H,43,44,48)/b23-10-
InChIKeyDYLCHBUXKSWZNR-RMORIDSASA-N
MW663.77 g/mol
LogP8.48
Rot. Bonds7

About 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone

2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 136619409) has the molecular formula C42H37N3O5 and a molecular weight of 663.77 g/mol. Its IUPAC name is 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID136619409
Molecular FormulaC42H37N3O5
Molecular Weight663.77 g/mol
Exact Mass663.27
IUPAC Name2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCCC/C=C(/C)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5c(cc4C3=O)C(=O)N(c3ccc(C4CCCCC4)cc3C3=CC=CC3)C5=O)nc2c1
InChIInChI=1S/C42H37N3O5/c1-3-4-10-23(2)26-15-17-28-34(20-26)43-39(44-40(28)48)36-37(46)30-21-32-33(22-31(30)38(36)47)42(50)45(41(32)49)35-18-16-27(24-11-6-5-7-12-24)19-29(35)25-13-8-9-14-25/h8-10,13,15-22,24,36H,3-7,11-12,14H2,1-2H3,(H,43,44,48)/b23-10-
InChIKeyDYLCHBUXKSWZNR-RMORIDSASA-N
XLogP8.48
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 136619409) is 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone is CCC/C=C(/C)c1ccc2c(=O)[nH]c(C3C(=O)c4cc5c(cc4C3=O)C(=O)N(c3ccc(C4CCCCC4)cc3C3=CC=CC3)C5=O)nc2c1.
What is the InChIKey of 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is DYLCHBUXKSWZNR-RMORIDSASA-N. The full InChI is InChI=1S/C42H37N3O5/c1-3-4-10-23(2)26-15-17-28-34(20-26)43-39(44-40(28)48)36-37(46)30-21-32-33(22-31(30)38(36)47)42(50)45(41(32)49)35-18-16-27(24-11-6-5-7-12-24)19-29(35)25-13-8-9-14-25/h8-10,13,15-22,24,36H,3-7,11-12,14H2,1-2H3,(H,43,44,48)/b23-10-.
What are the key properties of 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 663.77 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-2-cyclopenta-1,3-dien-1-ylphenyl)-6-[7-[(Z)-hex-2-en-2-yl]-4-oxo-3H-quinazolin-2-yl]cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 136619409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).