(E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

C35H33ClN6O4S — CID 174280321

About (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

(E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (PubChem CID 174280321) has the molecular formula C35H33ClN6O4S and a molecular weight of 669.21 g/mol. Its IUPAC name is (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
• PubChem CID: 174280321
• Molecular Formula: C35H33ClN6O4S
• Molecular Weight: 669.21 g/mol
• Exact Mass: 668.20
• IUPAC Name: (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
• SMILES: COc1ccc(C(=O)/C=C/C(=O)N2C[C@H]3CN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)[C@H]3C2)cc1
• InChI: InChI=1S/C35H33ClN6O4S/c1-19-20(2)47-35-32(19)33(23-5-9-25(36)10-6-23)37-27(34-39-38-21(3)42(34)35)15-31(45)41-17-24-16-40(18-28(24)41)30(44)14-13-29(43)22-7-11-26(46-4)12-8-22/h5-14,24,27-28H,15-18H2,1-4H3/b14-13+/t24-,27-,28-/m0/s1
• InChIKey: LDFOMJDJEOGMRJ-KEVAGJQMSA-N
• XLogP: 5.31
• TPSA: 109.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.21
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?

The IUPAC name of (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (CID 174280321) is (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

What is the SMILES notation for (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?

The canonical SMILES for (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is COc1ccc(C(=O)/C=C/C(=O)N2C[C@H]3CN(C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)[C@H]3C2)cc1.

What is the InChIKey of (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?

The InChIKey is LDFOMJDJEOGMRJ-KEVAGJQMSA-N. The full InChI is InChI=1S/C35H33ClN6O4S/c1-19-20(2)47-35-32(19)33(23-5-9-25(36)10-6-23)37-27(34-39-38-21(3)42(34)35)15-31(45)41-17-24-16-40(18-28(24)41)30(44)14-13-29(43)22-7-11-26(46-4)12-8-22/h5-14,24,27-28H,15-18H2,1-4H3/b14-13+/t24-,27-,28-/m0/s1.

What are the key properties of (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?

(E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione has a molecular weight of 669.21 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,5R)-6-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 174280321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).