ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H39N3O6 — CID 23978358

About ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978358) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978358
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C27H39N3O6/c1-6-18(16-31)30-22(23(32)28-17-10-12-19(13-11-17)29(7-2)8-3)27-15-14-26(5,36-27)21(20(27)24(30)33)25(34)35-9-4/h10-13,18,20-22,31H,6-9,14-16H2,1-5H3,(H,28,32)/t18-,20-,21-,22?,26+,27?/m0/s1
• InChIKey: SJLKCSKKPDRHPS-HCKIFMLUSA-N
• XLogP: 2.57
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978358) is ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC[C@@]1(C)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SJLKCSKKPDRHPS-HCKIFMLUSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-6-18(16-31)30-22(23(32)28-17-10-12-19(13-11-17)29(7-2)8-3)27-15-14-26(5,36-27)21(20(27)24(30)33)25(34)35-9-4/h10-13,18,20-22,31H,6-9,14-16H2,1-5H3,(H,28,32)/t18-,20-,21-,22?,26+,27?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).