(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone

C30H28N2O4 — CID 28740554

IUPAC(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
SMILESCCc1ccccc1N1C(=O)[C@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@@H]4C=C[C@H](C1=O)C2C34
InChIInChI=1S/C30H28N2O4/c1-3-17-9-5-7-11-23(17)31-27(33)19-13-15-21-26-22(16-14-20(25(19)26)28(31)34)30(36)32(29(21)35)24-12-8-6-10-18(24)4-2/h5-16,19-22,25-26H,3-4H2,1-2H3/t19-,20-,21-,22+,25?,26?/m0/s1
InChIKeyBCQNSNYEIMSSQX-YJASUKKPSA-N
MW480.56 g/mol
LogP4.09
Rot. Bonds4

About (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone

(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone (PubChem CID 28740554) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone.

Molecular Properties

Compound Name(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
PubChem CID28740554
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
SMILESCCc1ccccc1N1C(=O)[C@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@@H]4C=C[C@H](C1=O)C2C34
InChIInChI=1S/C30H28N2O4/c1-3-17-9-5-7-11-23(17)31-27(33)19-13-15-21-26-22(16-14-20(25(19)26)28(31)34)30(36)32(29(21)35)24-12-8-6-10-18(24)4-2/h5-16,19-22,25-26H,3-4H2,1-2H3/t19-,20-,21-,22+,25?,26?/m0/s1
InChIKeyBCQNSNYEIMSSQX-YJASUKKPSA-N
XLogP4.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone?
The IUPAC name of (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone (CID 28740554) is (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone.
What is the SMILES notation for (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone?
The canonical SMILES for (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone is CCc1ccccc1N1C(=O)[C@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@@H]4C=C[C@H](C1=O)C2C34.
What is the InChIKey of (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone?
The InChIKey is BCQNSNYEIMSSQX-YJASUKKPSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-17-9-5-7-11-23(17)31-27(33)19-13-15-21-26-22(16-14-20(25(19)26)28(31)34)30(36)32(29(21)35)24-12-8-6-10-18(24)4-2/h5-16,19-22,25-26H,3-4H2,1-2H3/t19-,20-,21-,22+,25?,26?/m0/s1.
What are the key properties of (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone?
(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone has a molecular weight of 480.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone is sourced from PubChem (CID 28740554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).