(5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H42N4O5S — CID 25088854

About (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25088854) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25088854
• Molecular Formula: C27H42N4O5S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.29
• IUPAC Name: (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C27H42N4O5S/c1-5-8-28(4)24(33)21-20-18-19(3)27(37-20)22(21)25(34)31(10-7-15-32)23(27)26(35)30(9-6-2)12-11-29-13-16-36-17-14-29/h5-6,19-23,32H,1-2,7-18H2,3-4H3/t19?,20-,21+,22+,23?,27?/m1/s1
• InChIKey: UBRNVUALAVOBER-VANZOYCUSA-N
• XLogP: 0.70
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25088854) is (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UBRNVUALAVOBER-VANZOYCUSA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-5-8-28(4)24(33)21-20-18-19(3)27(37-20)22(21)25(34)31(10-7-15-32)23(27)26(35)30(9-6-2)12-11-29-13-16-36-17-14-29/h5-6,19-23,32H,1-2,7-18H2,3-4H3/t19?,20-,21+,22+,23?,27?/m1/s1.

What are the key properties of (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 534.72 g/mol, XLogP of 0.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25088854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).