(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

C25H41N3O5 — CID 25092105

IUPAC(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1O3
InChIInChI=1S/C25H41N3O5/c1-2-14-26-22(30)19-18-12-13-25(33-18)20(19)24(32)28(15-8-3-4-9-16-29)21(25)23(31)27-17-10-6-5-7-11-17/h17-21,29H,2-16H2,1H3,(H,26,30)(H,27,31)/t18-,19+,20+,21?,25?/m1/s1
InChIKeyKLXAUWCBGUHBQE-HQKJDQIJSA-N
MW463.62 g/mol
LogP1.89
Rot. Bonds11

About (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

(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 (PubChem CID 25092105) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25092105
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Name(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1O3
InChIInChI=1S/C25H41N3O5/c1-2-14-26-22(30)19-18-12-13-25(33-18)20(19)24(32)28(15-8-3-4-9-16-29)21(25)23(31)27-17-10-6-5-7-11-17/h17-21,29H,2-16H2,1H3,(H,26,30)(H,27,31)/t18-,19+,20+,21?,25?/m1/s1
InChIKeyKLXAUWCBGUHBQE-HQKJDQIJSA-N
XLogP1.89
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 51.89
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)-2-N-cyclohexyl-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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Launch Full Analysis

Related Compounds

(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)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090275
(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,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
(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,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-cyclohexyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092858
(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
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
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080752
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1O3.
What is the InChIKey of (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?
The InChIKey is KLXAUWCBGUHBQE-HQKJDQIJSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-2-14-26-22(30)19-18-12-13-25(33-18)20(19)24(32)28(15-8-3-4-9-16-29)21(25)23(31)27-17-10-6-5-7-11-17/h17-21,29H,2-16H2,1H3,(H,26,30)(H,27,31)/t18-,19+,20+,21?,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.62 g/mol, XLogP of 1.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25092105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).