(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C32H26N2O6 — CID 99719412

IUPAC(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3C4C=CC(c5ccccc5)([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1
InChIInChI=1S/C32H26N2O6/c1-39-21-12-8-19(9-13-21)33-28(35)24-23-16-17-32(26(24)30(33)37,18-6-4-3-5-7-18)27-25(23)29(36)34(31(27)38)20-10-14-22(40-2)15-11-20/h3-17,23-27H,1-2H3/t23?,24-,25+,26+,27-,32?
InChIKeyKAOMPRBGVYBHHH-HGFATLCOSA-N
MW534.57 g/mol
LogP3.75
Rot. Bonds5

About (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 99719412) has the molecular formula C32H26N2O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID99719412
Molecular FormulaC32H26N2O6
Molecular Weight534.57 g/mol
Exact Mass534.18
IUPAC Name(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3C4C=CC(c5ccccc5)([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1
InChIInChI=1S/C32H26N2O6/c1-39-21-12-8-19(9-13-21)33-28(35)24-23-16-17-32(26(24)30(33)37,18-6-4-3-5-7-18)27-25(23)29(36)34(31(27)38)20-10-14-22(40-2)15-11-20/h3-17,23-27H,1-2H3/t23?,24-,25+,26+,27-,32?
InChIKeyKAOMPRBGVYBHHH-HGFATLCOSA-N
XLogP3.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766623
(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163121815
(6R,8S,12S)-4,10-bis(4-butoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162811627
(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11946732
(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766453
(2R,6S,8R,12S)-4,10-bis(3-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 95241365
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
N-hydroxy-3-[(2S,6S,8R,12S)-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163122514
N-hydroxy-2-[10-[2-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163174534
methyl (1R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 100911214
(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 99719412) is (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is COc1ccc(N2C(=O)[C@@H]3C4C=CC(c5ccccc5)([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1.
What is the InChIKey of (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is KAOMPRBGVYBHHH-HGFATLCOSA-N. The full InChI is InChI=1S/C32H26N2O6/c1-39-21-12-8-19(9-13-21)33-28(35)24-23-16-17-32(26(24)30(33)37,18-6-4-3-5-7-18)27-25(23)29(36)34(31(27)38)20-10-14-22(40-2)15-11-20/h3-17,23-27H,1-2H3/t23?,24-,25+,26+,27-,32?.
What are the key properties of (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 534.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 99719412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).