(5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H41BrN4O4S — CID 23783881

About (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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 23783881) has the molecular formula C30H41BrN4O4S and a molecular weight of 633.65 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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: 23783881
• Molecular Formula: C30H41BrN4O4S
• Molecular Weight: 633.65 g/mol
• Exact Mass: 632.20
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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)c3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C30H41BrN4O4S/c1-6-15-32(5)27(37)23-24-28(38)35(17-10-18-36)26(30(24)19-22(31)25(23)40-30)29(39)34(16-7-2)21-13-11-20(12-14-21)33(8-3)9-4/h6-7,11-14,22-26,36H,1-2,8-10,15-19H2,3-5H3/t22?,23-,24-,25-,26?,30?/m0/s1
• InChIKey: JFKYYINARRSQDQ-DVMXDDCXSA-N
• XLogP: 3.54
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783881) is (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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)c3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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 JFKYYINARRSQDQ-DVMXDDCXSA-N. The full InChI is InChI=1S/C30H41BrN4O4S/c1-6-15-32(5)27(37)23-24-28(38)35(17-10-18-36)26(30(24)19-22(31)25(23)40-30)29(39)34(16-7-2)21-13-11-20(12-14-21)33(8-3)9-4/h6-7,11-14,22-26,36H,1-2,8-10,15-19H2,3-5H3/t22?,23-,24-,25-,26?,30?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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 633.65 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-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 23783881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).