(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

C22H28ClN3O5 — CID 23896537

IUPAC(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C22H28ClN3O5/c1-3-10-24-18(28)15-16-20(30)26(11-12-27)17(22(16)9-8-21(15,2)31-22)19(29)25-14-6-4-13(23)5-7-14/h4-7,15-17,27H,3,8-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17?,21+,22?/m0/s1
InChIKeyRYWYTIOCTRMEGA-GGCVLVMGSA-N
MW449.94 g/mol
LogP1.56
Rot. Bonds7

About (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

(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 (PubChem CID 23896537) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23896537
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Name(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C22H28ClN3O5/c1-3-10-24-18(28)15-16-20(30)26(11-12-27)17(22(16)9-8-21(15,2)31-22)19(29)25-14-6-4-13(23)5-7-14/h4-7,15-17,27H,3,8-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17?,21+,22?/m0/s1
InChIKeyRYWYTIOCTRMEGA-GGCVLVMGSA-N
XLogP1.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924172
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896587
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,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-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(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,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981815
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868261
(5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980625
(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,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980691

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@@]1(C)O3.
What is the InChIKey of (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?
The InChIKey is RYWYTIOCTRMEGA-GGCVLVMGSA-N. The full InChI is InChI=1S/C22H28ClN3O5/c1-3-10-24-18(28)15-16-20(30)26(11-12-27)17(22(16)9-8-21(15,2)31-22)19(29)25-14-6-4-13(23)5-7-14/h4-7,15-17,27H,3,8-12H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17?,21+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.94 g/mol, XLogP of 1.56, 7 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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).