(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

C38H38N2O6 — CID 162811627

IUPAC(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
SMILESCCCCOc1ccc(N2C(=O)C3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@H]3C(=O)N(c4ccc(OCCCC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C38H38N2O6/c1-3-5-22-45-27-16-12-25(13-17-27)39-34(41)30-29-20-21-38(32(30)36(39)43,24-10-8-7-9-11-24)33-31(29)35(42)40(37(33)44)26-14-18-28(19-15-26)46-23-6-4-2/h7-21,29-33H,3-6,22-23H2,1-2H3/t29?,30-,31+,32+,33?,38?/m0/s1
InChIKeyZPQZWYOEDCAFHZ-LRWRUKMASA-N
MW618.73 g/mol
LogP6.09
Rot. Bonds11

About (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

(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 (PubChem CID 162811627) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162811627
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Name(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
SMILESCCCCOc1ccc(N2C(=O)C3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@H]3C(=O)N(c4ccc(OCCCC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C38H38N2O6/c1-3-5-22-45-27-16-12-25(13-17-27)39-34(41)30-29-20-21-38(32(30)36(39)43,24-10-8-7-9-11-24)33-31(29)35(42)40(37(33)44)26-14-18-28(19-15-26)46-23-6-4-2/h7-21,29-33H,3-6,22-23H2,1-2H3/t29?,30-,31+,32+,33?,38?/m0/s1
InChIKeyZPQZWYOEDCAFHZ-LRWRUKMASA-N
XLogP6.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163140584
(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
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3114548
(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99726289
(15R,19S)-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 162806072
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
(15R,19S)-17-(4-butoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163167895

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(N2C(=O)C3[C@H](C2=O)C2C=CC3(c3ccccc3)[C@H]3C(=O)N(c4ccc(OCCCC)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is ZPQZWYOEDCAFHZ-LRWRUKMASA-N. The full InChI is InChI=1S/C38H38N2O6/c1-3-5-22-45-27-16-12-25(13-17-27)39-34(41)30-29-20-21-38(32(30)36(39)43,24-10-8-7-9-11-24)33-31(29)35(42)40(37(33)44)26-14-18-28(19-15-26)46-23-6-4-2/h7-21,29-33H,3-6,22-23H2,1-2H3/t29?,30-,31+,32+,33?,38?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.73 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162811627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).