ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809787) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809787
Molecular Formula	C25H33N5O6
Molecular Weight	499.57 g/mol
Exact Mass	499.24
IUPAC Name	ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)O3
InChI	InChI=1S/C25H33N5O6/c1-3-35-23(34)19-18-22(33)29(13-7-4-8-14-31)20(25(18)12-11-24(19,2)36-25)21(32)26-15-30-17-10-6-5-9-16(17)27-28-30/h5-6,9-10,18-20,31H,3-4,7-8,11-15H2,1-2H3,(H,26,32)/t18-,19+,20?,24-,25?/m0/s1
InChIKey	QSZFVQWTXKATKC-PVPYTQRPSA-N
XLogP	1.00
TPSA	135.88 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809787) is ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)O3.

What is the InChIKey of ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is QSZFVQWTXKATKC-PVPYTQRPSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-3-35-23(34)19-18-22(33)29(13-7-4-8-14-31)20(25(18)12-11-24(19,2)36-25)21(32)26-15-30-17-10-6-5-9-16(17)27-28-30/h5-6,9-10,18-20,31H,3-4,7-8,11-15H2,1-2H3,(H,26,32)/t18-,19+,20?,24-,25?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).