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

C28H44N4O6 — CID 25090140

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

(5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25090140) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25090140
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@@H]3CCC12O3
• InChI: InChI=1S/C28H44N4O6/c1-4-10-30(11-5-2)25(34)22-21-8-9-28(38-21)23(22)26(35)32(13-7-18-33)24(28)27(36)31(12-6-3)15-14-29-16-19-37-20-17-29/h4,6,21-24,33H,1,3,5,7-20H2,2H3/t21-,22+,23-,24?,28?/m0/s1
• InChIKey: XAIVKXZABFGDTI-NZJGDCIOSA-N
• XLogP: 0.51
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	0.51
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 (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25090140) is (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@@H]3CCC12O3.

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

The InChIKey is XAIVKXZABFGDTI-NZJGDCIOSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-4-10-30(11-5-2)25(34)22-21-8-9-28(38-21)23(22)26(35)32(13-7-18-33)24(28)27(36)31(12-6-3)15-14-29-16-19-37-20-17-29/h4,6,21-24,33H,1,3,5,7-20H2,2H3/t21-,22+,23-,24?,28?/m0/s1.

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

(5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 532.68 g/mol, XLogP of 0.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25090140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).