(9S)-14-(4-nitrophenyl)-9-[2-(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

C32H30N4O7S2 — CID 78581140

About (9S)-14-(4-nitrophenyl)-9-[2-(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

(9S)-14-(4-nitrophenyl)-9-[2-(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 78581140) has the molecular formula C32H30N4O7S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is (9S)-14-(4-nitrophenyl)-9-[2-(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: (9S)-14-(4-nitrophenyl)-9-[2-(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: 78581140
• Molecular Formula: C32H30N4O7S2
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.16
• IUPAC Name: (9S)-14-(4-nitrophenyl)-9-[2-(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: O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)N1CCCCC1
• InChI: InChI=1S/C32H30N4O7S2/c37-22(34-12-4-1-5-13-34)15-43-21-7-3-2-6-18(21)23-24-19-14-20(27(24)44-29-28(23)45-32(40)33-29)26-25(19)30(38)35(31(26)39)16-8-10-17(11-9-16)36(41)42/h2-3,6-11,19-20,23-27H,1,4-5,12-15H2,(H,33,40)
• InChIKey: PJTNGUHDNNIFPZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 142.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	4.41
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-14-(4-nitrophenyl)-9-[2-(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 (9S)-14-(4-nitrophenyl)-9-[2-(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 78581140) is (9S)-14-(4-nitrophenyl)-9-[2-(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 (9S)-14-(4-nitrophenyl)-9-[2-(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 (9S)-14-(4-nitrophenyl)-9-[2-(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 O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)N1CCCCC1.

What is the InChIKey of (9S)-14-(4-nitrophenyl)-9-[2-(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 PJTNGUHDNNIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O7S2/c37-22(34-12-4-1-5-13-34)15-43-21-7-3-2-6-18(21)23-24-19-14-20(27(24)44-29-28(23)45-32(40)33-29)26-25(19)30(38)35(31(26)39)16-8-10-17(11-9-16)36(41)42/h2-3,6-11,19-20,23-27H,1,4-5,12-15H2,(H,33,40).

What are the key properties of (9S)-14-(4-nitrophenyl)-9-[2-(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?

(9S)-14-(4-nitrophenyl)-9-[2-(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 646.75 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-14-(4-nitrophenyl)-9-[2-(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 78581140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).