(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C30H30N2O6 — CID 162985546

IUPAC(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCOc1ccccc1N1C(=O)[C@@H]2C3C(C)=CC(C)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31
InChIInChI=1S/C30H30N2O6/c1-5-37-19-13-9-7-11-17(19)31-26(33)22-21-16(3)15-30(4,24(22)28(31)35)25-23(21)27(34)32(29(25)36)18-12-8-10-14-20(18)38-6-2/h7-15,21-25H,5-6H2,1-4H3/t21?,22-,23-,24+,25+,30?/m1/s1
InChIKeySPFAHDUZTVQTSC-PQUSFJFASA-N
MW514.58 g/mol
LogP3.99
Rot. Bonds6

About (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 162985546) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID162985546
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCCOc1ccccc1N1C(=O)[C@@H]2C3C(C)=CC(C)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31
InChIInChI=1S/C30H30N2O6/c1-5-37-19-13-9-7-11-17(19)31-26(33)22-21-16(3)15-30(4,24(22)28(31)35)25-23(21)27(34)32(29(25)36)18-12-8-10-14-20(18)38-6-2/h7-15,21-25H,5-6H2,1-4H3/t21?,22-,23-,24+,25+,30?/m1/s1
InChIKeySPFAHDUZTVQTSC-PQUSFJFASA-N
XLogP3.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.99
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'}

Analyze (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 162985546) is (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CCOc1ccccc1N1C(=O)[C@@H]2C3C(C)=CC(C)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31.
What is the InChIKey of (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is SPFAHDUZTVQTSC-PQUSFJFASA-N. The full InChI is InChI=1S/C30H30N2O6/c1-5-37-19-13-9-7-11-17(19)31-26(33)22-21-16(3)15-30(4,24(22)28(31)35)25-23(21)27(34)32(29(25)36)18-12-8-10-14-20(18)38-6-2/h7-15,21-25H,5-6H2,1-4H3/t21?,22-,23-,24+,25+,30?/m1/s1.
What are the key properties of (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 514.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 162985546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).