(1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C32H31N3O7S2 — CID 43851218

About (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43851218) has the molecular formula C32H31N3O7S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 43851218
• Molecular Formula: C32H31N3O7S2
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.16
• IUPAC Name: (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)N4CCOCC4)C32)cc1
• InChI: InChI=1S/C32H31N3O7S2/c1-40-17-8-6-16(7-9-17)35-30(37)25-19-14-20(26(25)31(35)38)27-24(19)23(28-29(43-27)33-32(39)44-28)18-4-2-3-5-21(18)42-15-22(36)34-10-12-41-13-11-34/h2-9,19-20,23-27H,10-15H2,1H3,(H,33,39)/t19-,20-,23-,24?,25?,26?,27?/m1/s1
• InChIKey: BUVNRBFMKSBYIK-PAYUCHJKSA-N
• XLogP: 3.36
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43851218) is (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)N4CCOCC4)C32)cc1.

What is the InChIKey of (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is BUVNRBFMKSBYIK-PAYUCHJKSA-N. The full InChI is InChI=1S/C32H31N3O7S2/c1-40-17-8-6-16(7-9-17)35-30(37)25-19-14-20(26(25)31(35)38)27-24(19)23(28-29(43-27)33-32(39)44-28)18-4-2-3-5-21(18)42-15-22(36)34-10-12-41-13-11-34/h2-9,19-20,23-27H,10-15H2,1H3,(H,33,39)/t19-,20-,23-,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 633.75 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S)-14-(4-methoxyphenyl)-9-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).