ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C31H30N2O8 — CID 124766770

IUPACethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C31H30N2O8/c1-6-41-30(38)23-15(2)20-21-24(28(36)32(26(21)34)16-11-7-9-13-18(16)39-4)31(23,3)25-22(20)27(35)33(29(25)37)17-12-8-10-14-19(17)40-5/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22-,24+,25+,31?/m0/s1
InChIKeyRHHIVWFRQKBGHI-JTXUKWTJSA-N
MW558.59 g/mol
LogP3.14
Rot. Bonds6

About ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 124766770) has the molecular formula C31H30N2O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID124766770
Molecular FormulaC31H30N2O8
Molecular Weight558.59 g/mol
Exact Mass558.20
IUPAC Nameethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C31H30N2O8/c1-6-41-30(38)23-15(2)20-21-24(28(36)32(26(21)34)16-11-7-9-13-18(16)39-4)31(23,3)25-22(20)27(35)33(29(25)37)17-12-8-10-14-19(17)40-5/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22-,24+,25+,31?/m0/s1
InChIKeyRHHIVWFRQKBGHI-JTXUKWTJSA-N
XLogP3.14
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Related Compounds

ethyl (6R,8S,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-bis(2-propoxyphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162809093
ethyl (2S,6S,8S,12R)-4,10-bis(2-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766611
ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 92853464
ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 2829187
ethyl (2S,6S,8S,12S)-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124720658
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (2S,6S,8R,12S)-4,10-bis(4-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 7030302
ethyl 4,10-bis(4-ethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 3114500
ethyl 4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 4977066
ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 98456039
ethyl (6S,8R,12S)-4,10-bis(4-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162996596
ethyl (2S,6S,8S,12S)-4,10-bis(4-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766832

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The IUPAC name of ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 124766770) is ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.
What is the SMILES notation for ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The canonical SMILES for ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]21.
What is the InChIKey of ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is RHHIVWFRQKBGHI-JTXUKWTJSA-N. The full InChI is InChI=1S/C31H30N2O8/c1-6-41-30(38)23-15(2)20-21-24(28(36)32(26(21)34)16-11-7-9-13-18(16)39-4)31(23,3)25-22(20)27(35)33(29(25)37)17-12-8-10-14-19(17)40-5/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22-,24+,25+,31?/m0/s1.
What are the key properties of ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 558.59 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S,8S,12S)-4,10-bis(2-methoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 124766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).