ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H35ClN2O6 — CID 23922507

About ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922507) has the molecular formula C26H35ClN2O6 and a molecular weight of 507.03 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23922507
• Molecular Formula: C26H35ClN2O6
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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](CO)CC(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C26H35ClN2O6/c1-6-34-24(33)19-18-23(32)29(16(13-30)12-14(2)3)21(26(18)11-10-25(19,5)35-26)22(31)28-20-15(4)8-7-9-17(20)27/h7-9,14,16,18-19,21,30H,6,10-13H2,1-5H3,(H,28,31)/t16-,18+,19+,21?,25-,26?/m1/s1
• InChIKey: WPNMJDCDRSYCCQ-KXIYGCHQSA-N
• XLogP: 3.32
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922507) is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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](CO)CC(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is WPNMJDCDRSYCCQ-KXIYGCHQSA-N. The full InChI is InChI=1S/C26H35ClN2O6/c1-6-34-24(33)19-18-23(32)29(16(13-30)12-14(2)3)21(26(18)11-10-25(19,5)35-26)22(31)28-20-15(4)8-7-9-17(20)27/h7-9,14,16,18-19,21,30H,6,10-13H2,1-5H3,(H,28,31)/t16-,18+,19+,21?,25-,26?/m1/s1.

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

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).