but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H41N3O6 — CID 23978814

About but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978814) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978814
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@H]1O3
• InChI: InChI=1S/C30H41N3O6/c1-6-10-18-38-29(37)24-23-15-16-30(39-23)25(24)27(35)33(20(5)19-34)26(30)28(36)32(17-7-2)22-13-11-21(12-14-22)31(8-3)9-4/h6-7,11-14,20,23-26,34H,1-2,8-10,15-19H2,3-5H3/t20-,23-,24+,25+,26?,30?/m1/s1
• InChIKey: VBNMSVLXQRXTEM-LEGCVEECSA-N
• XLogP: 2.93
• TPSA: 99.62 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	539.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978814) is but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@H]1O3.

What is the InChIKey of but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VBNMSVLXQRXTEM-LEGCVEECSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-6-10-18-38-29(37)24-23-15-16-30(39-23)25(24)27(35)33(20(5)19-34)26(30)28(36)32(17-7-2)22-13-11-21(12-14-22)31(8-3)9-4/h6-7,11-14,20,23-26,34H,1-2,8-10,15-19H2,3-5H3/t20-,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 2.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).