(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

C26H36ClN3O5 — CID 23924762

IUPAC(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C26H36ClN3O5/c1-3-14-28-22(32)19-20-24(34)30(15-6-5-7-16-31)21(26(20)13-12-25(19,4-2)35-26)23(33)29-18-10-8-17(27)9-11-18/h8-11,19-21,31H,3-7,12-16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-,21?,25+,26?/m0/s1
InChIKeyVVSXEYLOXSVDED-NSUMUHNDSA-N
MW506.04 g/mol
LogP3.12
Rot. Bonds11

About (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

(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 (PubChem CID 23924762) has the molecular formula C26H36ClN3O5 and a molecular weight of 506.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23924762
Molecular FormulaC26H36ClN3O5
Molecular Weight506.04 g/mol
Exact Mass505.23
IUPAC Name(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(CC)O3
InChIInChI=1S/C26H36ClN3O5/c1-3-14-28-22(32)19-20-24(34)30(15-6-5-7-16-31)21(26(20)13-12-25(19,4-2)35-26)23(33)29-18-10-8-17(27)9-11-18/h8-11,19-21,31H,3-7,12-16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-,21?,25+,26?/m0/s1
InChIKeyVVSXEYLOXSVDED-NSUMUHNDSA-N
XLogP3.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 53.12
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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924761
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782977
(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
(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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896537
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811739
(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,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,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)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840613
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980658
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(CC)O3.
What is the InChIKey of (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?
The InChIKey is VVSXEYLOXSVDED-NSUMUHNDSA-N. The full InChI is InChI=1S/C26H36ClN3O5/c1-3-14-28-22(32)19-20-24(34)30(15-6-5-7-16-31)21(26(20)13-12-25(19,4-2)35-26)23(33)29-18-10-8-17(27)9-11-18/h8-11,19-21,31H,3-7,12-16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-,21?,25+,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.04 g/mol, XLogP of 3.12, 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-(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 is sourced from PubChem (CID 23924762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).