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

C24H33N3O5 — CID 23753485

IUPAC(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(CCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NC
InChIInChI=1S/C24H33N3O5/c1-3-23-11-12-24(32-23)18(17(23)20(29)25-2)22(31)27(13-7-8-14-28)19(24)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-19,28H,3,7-8,11-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18+,19?,23+,24?/m1/s1
InChIKeyJQGFCVQFEJKANI-HSEOZVDCSA-N
MW443.54 g/mol
LogP0.98
Rot. Bonds9

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

(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753485) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753485
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(CCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NC
InChIInChI=1S/C24H33N3O5/c1-3-23-11-12-24(32-23)18(17(23)20(29)25-2)22(31)27(13-7-8-14-28)19(24)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-19,28H,3,7-8,11-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18+,19?,23+,24?/m1/s1
InChIKeyJQGFCVQFEJKANI-HSEOZVDCSA-N
XLogP0.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896780
(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782949
(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753480
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980632
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782977
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840613
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868556
(5R,6R,7R)-6-N-benzyl-2-N-cyclohexyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952393
(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753232
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924862
(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782564
(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782572

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753485) is (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(CCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NC.
What is the InChIKey of (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JQGFCVQFEJKANI-HSEOZVDCSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-3-23-11-12-24(32-23)18(17(23)20(29)25-2)22(31)27(13-7-8-14-28)19(24)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-19,28H,3,7-8,11-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18+,19?,23+,24?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-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, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).