9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 18861823) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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	9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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	18861823
Molecular Formula	C26H27N3O6S2
Molecular Weight	541.65 g/mol
Exact Mass	541.13
IUPAC Name	9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	CC(C(=O)N1CCOCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(O)cc2)c2sc(=O)[nH]c2SC31
InChI	InChI=1S/C26H27N3O6S2/c1-11(23(31)28-6-8-35-9-7-28)29-24(32)18-14-10-15(19(18)25(29)33)20-17(14)16(12-2-4-13(30)5-3-12)21-22(36-20)27-26(34)37-21/h2-5,11,14-20,30H,6-10H2,1H3,(H,27,34)
InChIKey	ZCNMMPBGTIIJGX-UHFFFAOYSA-N
XLogP	1.86
TPSA	120.01 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 18861823) is 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC(C(=O)N1CCOCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(O)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 ZCNMMPBGTIIJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-11(23(31)28-6-8-35-9-7-28)29-24(32)18-14-10-15(19(18)25(29)33)20-17(14)16(12-2-4-13(30)5-3-12)21-22(36-20)27-26(34)37-21/h2-5,11,14-20,30H,6-10H2,1H3,(H,27,34).

What are the key properties of 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 541.65 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-hydroxyphenyl)-14-(1-morpholin-4-yl-1-oxopropan-2-yl)-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 18861823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).