(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H33N3O5 — CID 23980342

IUPAC(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C24H33N3O5/c1-2-3-12-25-22(30)20-24-11-10-17(32-24)18(19(24)23(31)27(20)13-7-14-28)21(29)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-20,28H,2-3,7,10-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19-,20?,24?/m0/s1
InChIKeyWISOFBUWCVGTEK-XYZZRSKNSA-N
MW443.54 g/mol
LogP0.98
Rot. Bonds10

About (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980342) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980342
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C24H33N3O5/c1-2-3-12-25-22(30)20-24-11-10-17(32-24)18(19(24)23(31)27(20)13-7-14-28)21(29)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-20,28H,2-3,7,10-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19-,20?,24?/m0/s1
InChIKeyWISOFBUWCVGTEK-XYZZRSKNSA-N
XLogP0.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811587
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092090
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952552
(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753448
(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811582
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753463
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926191
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25076839
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078553
ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087025
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896849
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952214

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980342) is (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WISOFBUWCVGTEK-XYZZRSKNSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-2-3-12-25-22(30)20-24-11-10-17(32-24)18(19(24)23(31)27(20)13-7-14-28)21(29)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-20,28H,2-3,7,10-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19-,20?,24?/m0/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 443.54 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).