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

C26H37N3O5 — CID 23924778

IUPAC(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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)Nc1cc(C)ccc1C)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NC
InChIInChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(13-7-6-8-14-30)21(26)23(32)28-18-15-16(2)9-10-17(18)3/h9-10,15,19-21,30H,5-8,11-14H2,1-4H3,(H,27,31)(H,28,32)/t19-,20-,21?,25+,26?/m0/s1
InChIKeyBLAKLKIXLRUGIV-NSUMUHNDSA-N
MW471.60 g/mol
LogP2.31
Rot. Bonds9

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

(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924778) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924778
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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)Nc1cc(C)ccc1C)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NC
InChIInChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(13-7-6-8-14-30)21(26)23(32)28-18-15-16(2)9-10-17(18)3/h9-10,15,19-21,30H,5-8,11-14H2,1-4H3,(H,27,31)(H,28,32)/t19-,20-,21?,25+,26?/m0/s1
InChIKeyBLAKLKIXLRUGIV-NSUMUHNDSA-N
XLogP2.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.31
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-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924779
(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
ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866627
(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,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)-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,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924412
(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
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866899
(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-(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
ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978420

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924778) is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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)Nc1cc(C)ccc1C)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NC.
What is the InChIKey of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BLAKLKIXLRUGIV-NSUMUHNDSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(13-7-6-8-14-30)21(26)23(32)28-18-15-16(2)9-10-17(18)3/h9-10,15,19-21,30H,5-8,11-14H2,1-4H3,(H,27,31)(H,28,32)/t19-,20-,21?,25+,26?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 471.60 g/mol, XLogP of 2.31, 9 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-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).