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

C25H43N3O5 — CID 23782566

IUPAC(5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@]3(CC)CCC12O3
InChIInChI=1S/C25H43N3O5/c1-4-7-15-27-22(31)20-25-13-12-24(6-3,33-25)18(21(30)26-14-5-2)19(25)23(32)28(20)16-10-8-9-11-17-29/h18-20,29H,4-17H2,1-3H3,(H,26,30)(H,27,31)/t18-,19+,20?,24+,25?/m1/s1
InChIKeyDOVIQXWMNGWVCA-AXNNVGFCSA-N
MW465.64 g/mol
LogP2.14
Rot. Bonds14

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

(5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782566) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23782566
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name(5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@]3(CC)CCC12O3
InChIInChI=1S/C25H43N3O5/c1-4-7-15-27-22(31)20-25-13-12-24(6-3,33-25)18(21(30)26-14-5-2)19(25)23(32)28(20)16-10-8-9-11-17-29/h18-20,29H,4-17H2,1-3H3,(H,26,30)(H,27,31)/t18-,19+,20?,24+,25?/m1/s1
InChIKeyDOVIQXWMNGWVCA-AXNNVGFCSA-N
XLogP2.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.14
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-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952698
(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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868936
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896783
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924762
(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-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811543
(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,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980625
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
(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
ethyl (5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838331

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782566) is (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@]3(CC)CCC12O3.
What is the InChIKey of (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DOVIQXWMNGWVCA-AXNNVGFCSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-4-7-15-27-22(31)20-25-13-12-24(6-3,33-25)18(21(30)26-14-5-2)19(25)23(32)28(20)16-10-8-9-11-17-29/h18-20,29H,4-17H2,1-3H3,(H,26,30)(H,27,31)/t18-,19+,20?,24+,25?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 465.64 g/mol, XLogP of 2.14, 14 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-butyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).