(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione

C28H28N2O2 — CID 71759600

IUPAC(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESO=C1C[C@@H](c2ccccc2)C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](c2ccccc2)N1
InChIInChI=1S/C28H28N2O2/c31-27-20-24(21-12-4-1-5-13-21)28(32)30-26(23-16-8-3-9-17-23)19-11-10-18-25(29-27)22-14-6-2-7-15-22/h1-17,24-26H,18-20H2,(H,29,31)(H,30,32)/b11-10-/t24-,25+,26+/m0/s1
InChIKeyGPBYDCUKLUJVJM-RVRXMZCVSA-N
MW424.54 g/mol
LogP5.23
Rot. Bonds3

About (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione

(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione (PubChem CID 71759600) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione.

Molecular Properties

Compound Name(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione
PubChem CID71759600
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione
SMILESO=C1C[C@@H](c2ccccc2)C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](c2ccccc2)N1
InChIInChI=1S/C28H28N2O2/c31-27-20-24(21-12-4-1-5-13-21)28(32)30-26(23-16-8-3-9-17-23)19-11-10-18-25(29-27)22-14-6-2-7-15-22/h1-17,24-26H,18-20H2,(H,29,31)(H,30,32)/b11-10-/t24-,25+,26+/m0/s1
InChIKeyGPBYDCUKLUJVJM-RVRXMZCVSA-N
XLogP5.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,7R,9Z,12S)-12-(1,3-benzodioxol-5-yl)-7-methyl-3-phenyl-1,6-diazacyclododec-9-ene-2,5-dione
CID 71760565
2-phenyl-2,3-dihydro-1H-pyridin-6-one
CID 10035072
ethane;(3R)-3-phenylpyrrolidine-2,5-dione
CID 91585654
3-phenylpyrrolidine-2,5-dione;pyrrole-2,5-dione
CID 161444852
2-phenyl-2,3-dihydro-1H-pyridine-6-thione
CID 121219565
(3R)-3-methyl-5-phenylpyrrolidin-2-one
CID 155223213
4-phenylazetidin-2-one;pyrrolidin-2-one
CID 67067150
(7S)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559090
(3S,5R)-3-amino-5-phenylpyrrolidin-2-one
CID 99646622
(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione
CID 123974172
(11R)-11-hydroxy-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 123762242
3-naphthalen-2-ylpyrrolidine-2,5-dione
CID 102081693

Frequently Asked Questions

What is the IUPAC name of (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The IUPAC name of (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione (CID 71759600) is (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione.
What is the SMILES notation for (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The canonical SMILES for (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione is O=C1C[C@@H](c2ccccc2)C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione?
The InChIKey is GPBYDCUKLUJVJM-RVRXMZCVSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-27-20-24(21-12-4-1-5-13-21)28(32)30-26(23-16-8-3-9-17-23)19-11-10-18-25(29-27)22-14-6-2-7-15-22/h1-17,24-26H,18-20H2,(H,29,31)(H,30,32)/b11-10-/t24-,25+,26+/m0/s1.
What are the key properties of (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione?
(3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione has a molecular weight of 424.54 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9Z,12R)-3,7,12-triphenyl-1,6-diazacyclododec-9-ene-2,5-dione is sourced from PubChem (CID 71759600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).