(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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 19252970) has the molecular formula C32H30N4O9S2 and a molecular weight of 678.74 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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	19252970
Molecular Formula	C32H30N4O9S2
Molecular Weight	678.74 g/mol
Exact Mass	678.15
IUPAC Name	(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1
InChI	InChI=1S/C32H30N4O9S2/c1-43-21-12-15(2-7-20(21)45-14-22(37)34-8-10-44-11-9-34)23-24-18-13-19(27(24)46-29-28(23)47-32(40)33-29)26-25(18)30(38)35(31(26)39)16-3-5-17(6-4-16)36(41)42/h2-7,12,18-19,23-27H,8-11,13-14H2,1H3,(H,33,40)/t18-,19-,23+,24-,25+,26+,27-/m1/s1
InChIKey	HANQJHRDOHVDDL-LPQONHCDSA-N
XLogP	3.27
TPSA	161.38 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19252970) is (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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 HANQJHRDOHVDDL-LPQONHCDSA-N. The full InChI is InChI=1S/C32H30N4O9S2/c1-43-21-12-15(2-7-20(21)45-14-22(37)34-8-10-44-11-9-34)23-24-18-13-19(27(24)46-29-28(23)47-32(40)33-29)26-25(18)30(38)35(31(26)39)16-3-5-17(6-4-16)36(41)42/h2-7,12,18-19,23-27H,8-11,13-14H2,1H3,(H,33,40)/t18-,19-,23+,24-,25+,26+,27-/m1/s1.

What are the key properties of (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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 678.74 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-nitrophenyl)-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 19252970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).