ethyl (2R,6R,8R,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

About ethyl (2R,6R,8R,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

ethyl (2R,6R,8R,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 (PubChem CID 97182392) has the molecular formula C29H24Br2N2O6 and a molecular weight of 656.33 g/mol. Its IUPAC name is ethyl (2R,6R,8R,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.

Molecular Properties

Compound Name	ethyl (2R,6R,8R,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
PubChem CID	97182392
Molecular Formula	C29H24Br2N2O6
Molecular Weight	656.33 g/mol
Exact Mass	654.00
IUPAC Name	ethyl (2R,6R,8R,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
SMILES	CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21
InChI	InChI=1S/C29H24Br2N2O6/c1-4-39-28(38)21-13(2)18-19-22(26(36)32(24(19)34)16-9-5-14(30)6-10-16)29(21,3)23-20(18)25(35)33(27(23)37)17-11-7-15(31)8-12-17/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20-,22-,23+,29?/m1/s1
InChIKey	VFQJTSHELHPHNH-CMFUILSCSA-N
XLogP	4.65
TPSA	101.06 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.33
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R,8R,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?

The IUPAC name of ethyl (2R,6R,8R,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 97182392) is ethyl (2R,6R,8R,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.

What is the SMILES notation for ethyl (2R,6R,8R,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?

The canonical SMILES for ethyl (2R,6R,8R,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 is CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21.

What is the InChIKey of ethyl (2R,6R,8R,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?

The InChIKey is VFQJTSHELHPHNH-CMFUILSCSA-N. The full InChI is InChI=1S/C29H24Br2N2O6/c1-4-39-28(38)21-13(2)18-19-22(26(36)32(24(19)34)16-9-5-14(30)6-10-16)29(21,3)23-20(18)25(35)33(27(23)37)17-11-7-15(31)8-12-17/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20-,22-,23+,29?/m1/s1.

What are the key properties of ethyl (2R,6R,8R,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?

ethyl (2R,6R,8R,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 has a molecular weight of 656.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6R,8R,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 is sourced from PubChem (CID 97182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).