(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H46N4O6 — CID 25090150

About (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25090150) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25090150
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-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([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1O3
• InChI: InChI=1S/C29H46N4O6/c1-6-11-30(5)26(35)23-22-9-10-29(39-22)24(23)27(36)33(21(19-34)20(4)8-3)25(29)28(37)32(12-7-2)14-13-31-15-17-38-18-16-31/h6-7,20-25,34H,1-2,8-19H2,3-5H3/t20-,21-,22+,23-,24-,25?,29?/m0/s1
• InChIKey: DAWLTTJJYIGTMN-XIWJZKISSA-N
• XLogP: 0.76
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	0.76
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,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25090150) is (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-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([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1O3.

What is the InChIKey of (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DAWLTTJJYIGTMN-XIWJZKISSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-6-11-30(5)26(35)23-22-9-10-29(39-22)24(23)27(36)33(21(19-34)20(4)8-3)25(29)28(37)32(12-7-2)14-13-31-15-17-38-18-16-31/h6-7,20-25,34H,1-2,8-19H2,3-5H3/t20-,21-,22+,23-,24-,25?,29?/m0/s1.

What are the key properties of (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 546.71 g/mol, XLogP of 0.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25090150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).