ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922610) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23922610
Molecular Formula	C25H41N3O7
Molecular Weight	495.62 g/mol
Exact Mass	495.29
IUPAC Name	ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-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(CCCCCO)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C25H41N3O7/c1-3-24-8-9-25(35-24)18(19(24)23(32)34-4-2)22(31)28(11-6-5-7-15-29)20(25)21(30)26-10-12-27-13-16-33-17-14-27/h18-20,29H,3-17H2,1-2H3,(H,26,30)/t18-,19+,20?,24-,25?/m0/s1
InChIKey	UZSPCRBBCFROLY-PVPYTQRPSA-N
XLogP	0.32
TPSA	117.64 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922610) is ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-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(CCCCCO)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(CC)O3.

What is the InChIKey of ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UZSPCRBBCFROLY-PVPYTQRPSA-N. The full InChI is InChI=1S/C25H41N3O7/c1-3-24-8-9-25(35-24)18(19(24)23(32)34-4-2)22(31)28(11-6-5-7-15-29)20(25)21(30)26-10-12-27-13-16-33-17-14-27/h18-20,29H,3-17H2,1-2H3,(H,26,30)/t18-,19+,20?,24-,25?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 0.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).