(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953886) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23953886
Molecular Formula	C30H38N4O4S
Molecular Weight	550.73 g/mol
Exact Mass	550.26
IUPAC Name	(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCN(CC)c1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@H]4CC(C)C23S4)cc1
InChI	InChI=1S/C30H38N4O4S/c1-4-33(5-2)22-14-12-21(13-15-22)32-28(37)26-30-19(3)18-23(39-30)24(25(30)29(38)34(26)16-9-17-35)27(36)31-20-10-7-6-8-11-20/h6-8,10-15,19,23-26,35H,4-5,9,16-18H2,1-3H3,(H,31,36)(H,32,37)/t19?,23-,24+,25+,26?,30?/m1/s1
InChIKey	GMUDYSQVCQAVAT-FLYLOFKVSA-N
XLogP	3.83
TPSA	101.98 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953886) is (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@H]4CC(C)C23S4)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GMUDYSQVCQAVAT-FLYLOFKVSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-4-33(5-2)22-14-12-21(13-15-22)32-28(37)26-30-19(3)18-23(39-30)24(25(30)29(38)34(26)16-9-17-35)27(36)31-20-10-7-6-8-11-20/h6-8,10-15,19,23-26,35H,4-5,9,16-18H2,1-3H3,(H,31,36)(H,32,37)/t19?,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 550.73 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).