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

C34H48N4O6 — CID 23840785

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

(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840785) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840785
• Molecular Formula: C34H48N4O6
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.36
• IUPAC Name: (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C34H48N4O6/c1-5-16-36(19-18-35-20-22-43-23-21-35)32(42)29-34-15-14-33(8-4,44-34)27(28(34)31(41)38(29)25(7-3)24-39)30(40)37(17-6-2)26-12-10-9-11-13-26/h5-6,9-13,25,27-29,39H,1-2,7-8,14-24H2,3-4H3/t25?,27-,28-,29?,33+,34?/m0/s1
• InChIKey: NEGWGCVTWMQSSL-DVQSUEDDSA-N
• XLogP: 2.48
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	2.48
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)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840785) is (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(CC)CCC12O3.

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

The InChIKey is NEGWGCVTWMQSSL-DVQSUEDDSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-5-16-36(19-18-35-20-22-43-23-21-35)32(42)29-34-15-14-33(8-4,44-34)27(28(34)31(41)38(29)25(7-3)24-39)30(40)37(17-6-2)26-12-10-9-11-13-26/h5-6,9-13,25,27-29,39H,1-2,7-8,14-24H2,3-4H3/t25?,27-,28-,29?,33+,34?/m0/s1.

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

(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 608.78 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 23840785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).