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

C29H29N3O3S2 — CID 43849616

About (1R,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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 43849616) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (1R,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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: 43849616
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: (1R,11S)-9-[4-(diethylamino)phenyl]-14-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: CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H29N3O3S2/c1-3-31(4-2)16-12-10-15(11-13-16)20-21-18-14-19(24(21)36-26-25(20)37-29(35)30-26)23-22(18)27(33)32(28(23)34)17-8-6-5-7-9-17/h5-13,18-24H,3-4,14H2,1-2H3,(H,30,35)/t18-,19-,20?,21?,22?,23?,24?/m1/s1
• InChIKey: XLFRFOOTUNJTQP-GVRAKVGESA-N
• XLogP: 4.96
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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 43849616) is (1R,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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 CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)cc1.

What is the InChIKey of (1R,11S)-9-[4-(diethylamino)phenyl]-14-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 XLFRFOOTUNJTQP-GVRAKVGESA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-3-31(4-2)16-12-10-15(11-13-16)20-21-18-14-19(24(21)36-26-25(20)37-29(35)30-26)23-22(18)27(33)32(28(23)34)17-8-6-5-7-9-17/h5-13,18-24H,3-4,14H2,1-2H3,(H,30,35)/t18-,19-,20?,21?,22?,23?,24?/m1/s1.

What are the key properties of (1R,11S)-9-[4-(diethylamino)phenyl]-14-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,11S)-9-[4-(diethylamino)phenyl]-14-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 531.70 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[4-(diethylamino)phenyl]-14-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 43849616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).