(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H35N3O6 — CID 23952611

IUPAC(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C25H35N3O6/c1-24-12-13-25(34-24)19(18(24)21(30)26-2)23(32)28(14-6-4-5-7-15-29)20(25)22(31)27-16-8-10-17(33-3)11-9-16/h8-11,18-20,29H,4-7,12-15H2,1-3H3,(H,26,30)(H,27,31)/t18-,19-,20?,24+,25?/m0/s1
InChIKeyHPUCDRMCYPXSPX-AQSYCGSKSA-N
MW473.57 g/mol
LogP1.70
Rot. Bonds10

About (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952611) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23952611
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C25H35N3O6/c1-24-12-13-25(34-24)19(18(24)21(30)26-2)23(32)28(14-6-4-5-7-15-29)20(25)22(31)27-16-8-10-17(33-3)11-9-16/h8-11,18-20,29H,4-7,12-15H2,1-3H3,(H,26,30)(H,27,31)/t18-,19-,20?,24+,25?/m0/s1
InChIKeyHPUCDRMCYPXSPX-AQSYCGSKSA-N
XLogP1.70
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-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-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811294
(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924385
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924398
(5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980674
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753864
ethyl (5R,6R,7R)-2-[(4-chlorophenyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866617
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811937
(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924817
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868963
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782543
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952254
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952679

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952611) is (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HPUCDRMCYPXSPX-AQSYCGSKSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-24-12-13-25(34-24)19(18(24)21(30)26-2)23(32)28(14-6-4-5-7-15-29)20(25)22(31)27-16-8-10-17(33-3)11-9-16/h8-11,18-20,29H,4-7,12-15H2,1-3H3,(H,26,30)(H,27,31)/t18-,19-,20?,24+,25?/m0/s1.
What are the key properties of (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 473.57 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).