(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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

About (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-bromophenyl)-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 19252555) has the molecular formula C32H30BrN3O5S2 and a molecular weight of 680.65 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-bromophenyl)-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	19252555
Molecular Formula	C32H30BrN3O5S2
Molecular Weight	680.65 g/mol
Exact Mass	679.08
IUPAC Name	(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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	O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@H]23)cc1)N1CCCCC1
InChI	InChI=1S/C32H30BrN3O5S2/c33-17-6-8-18(9-7-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-4-10-19(11-5-16)41-15-22(37)35-12-2-1-3-13-35/h4-11,20-21,23-27H,1-3,12-15H2,(H,34,40)/t20-,21-,23+,24-,25+,26+,27-/m1/s1
InChIKey	RTOSLOZMOVONDU-LUBDCIMMSA-N
XLogP	5.27
TPSA	99.78 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-bromophenyl)-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 19252555) is (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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 O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@H]23)cc1)N1CCCCC1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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 RTOSLOZMOVONDU-LUBDCIMMSA-N. The full InChI is InChI=1S/C32H30BrN3O5S2/c33-17-6-8-18(9-7-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-4-10-19(11-5-16)41-15-22(37)35-12-2-1-3-13-35/h4-11,20-21,23-27H,1-3,12-15H2,(H,34,40)/t20-,21-,23+,24-,25+,26+,27-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-bromophenyl)-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 680.65 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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 19252555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).