(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H43N3O5 — CID 25091204

IUPAC(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@H]1O3
InChIInChI=1S/C25H43N3O5/c1-7-12-26-20(30)17-16-10-11-25(33-16)18(17)22(32)28(13-8-9-14-29)19(25)21(31)27-24(5,6)15-23(2,3)4/h16-19,29H,7-15H2,1-6H3,(H,26,30)(H,27,31)/t16-,17+,18+,19?,25?/m1/s1
InChIKeyYPMDLEQGFCGRNP-DHMVEAENSA-N
MW465.64 g/mol
LogP1.99
Rot. Bonds10

About (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25091204) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25091204
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@H]1O3
InChIInChI=1S/C25H43N3O5/c1-7-12-26-20(30)17-16-10-11-25(33-16)18(17)22(32)28(13-8-9-14-29)19(25)21(31)27-24(5,6)15-23(2,3)4/h16-19,29H,7-15H2,1-6H3,(H,26,30)(H,27,31)/t16-,17+,18+,19?,25?/m1/s1
InChIKeyYPMDLEQGFCGRNP-DHMVEAENSA-N
XLogP1.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-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-tert-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092866
(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
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272
(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25089873
(5R,6R,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092105
(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
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25085428
(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
(5R,6R,7R)-2-N-tert-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080592
(5R,6S,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782542
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-(tert-butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078846

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25091204) is (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@H]1O3.
What is the InChIKey of (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is YPMDLEQGFCGRNP-DHMVEAENSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-7-12-26-20(30)17-16-10-11-25(33-16)18(17)22(32)28(13-8-9-14-29)19(25)21(31)27-24(5,6)15-23(2,3)4/h16-19,29H,7-15H2,1-6H3,(H,26,30)(H,27,31)/t16-,17+,18+,19?,25?/m1/s1.
What are the key properties of (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 465.64 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25091204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).