(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H33N3O6S2 — CID 19253185

About (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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 19253185) has the molecular formula C33H33N3O6S2 and a molecular weight of 631.78 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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: 19253185
• Molecular Formula: C33H33N3O6S2
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.18
• IUPAC Name: (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccc(OCC(=O)N5CCCCC5)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C33H33N3O6S2/c1-41-19-11-7-18(8-12-19)36-31(38)26-21-15-22(27(26)32(36)39)28-25(21)24(29-30(43-28)34-33(40)44-29)17-5-9-20(10-6-17)42-16-23(37)35-13-3-2-4-14-35/h5-12,21-22,24-28H,2-4,13-16H2,1H3,(H,34,40)/t21-,22-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: CVJPLEGWKGHPED-FJUWNDPMSA-N
• XLogP: 4.51
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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 19253185) is (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccc(OCC(=O)N5CCCCC5)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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 CVJPLEGWKGHPED-FJUWNDPMSA-N. The full InChI is InChI=1S/C33H33N3O6S2/c1-41-19-11-7-18(8-12-19)36-31(38)26-21-15-22(27(26)32(36)39)28-25(21)24(29-30(43-28)34-33(40)44-29)17-5-9-20(10-6-17)42-16-23(37)35-13-3-2-4-14-35/h5-12,21-22,24-28H,2-4,13-16H2,1H3,(H,34,40)/t21-,22-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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 631.78 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)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 19253185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).