(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897898) has the molecular formula C22H35BrN4O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23897898
Molecular Formula	C22H35BrN4O5S
Molecular Weight	547.52 g/mol
Exact Mass	546.15
IUPAC Name	(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NCCN2CCOCC2)N(CCCO)C(=O)[C@H]13
InChI	InChI=1S/C22H35BrN4O5S/c1-2-4-24-19(29)15-16-21(31)27(6-3-10-28)18(22(16)13-14(23)17(15)33-22)20(30)25-5-7-26-8-11-32-12-9-26/h14-18,28H,2-13H2,1H3,(H,24,29)(H,25,30)/t14?,15-,16+,17-,18?,22?/m1/s1
InChIKey	CDMYCRRPBYJARL-PPXZKYGTSA-N
XLogP	-0.19
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897898) is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NCCN2CCOCC2)N(CCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is CDMYCRRPBYJARL-PPXZKYGTSA-N. The full InChI is InChI=1S/C22H35BrN4O5S/c1-2-4-24-19(29)15-16-21(31)27(6-3-10-28)18(22(16)13-14(23)17(15)33-22)20(30)25-5-7-26-8-11-32-12-9-26/h14-18,28H,2-13H2,1H3,(H,24,29)(H,25,30)/t14?,15-,16+,17-,18?,22?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 547.52 g/mol, XLogP of -0.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).