(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H32ClN3O5 — CID 23811637

IUPAC(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@]12CCC3(O1)C(C(=O)Nc1c(C)cccc1Cl)N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H32ClN3O5/c1-3-27-13-14-28(37-27)21(20(27)24(34)30-18-10-5-4-6-11-18)26(36)32(15-8-16-33)23(28)25(35)31-22-17(2)9-7-12-19(22)29/h4-7,9-12,20-21,23,33H,3,8,13-16H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,23?,27+,28?/m1/s1
InChIKeyZEJXYGJEFPZLOW-OEJMUSALSA-N
MW526.03 g/mol
LogP3.76
Rot. Bonds8

About (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811637) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23811637
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@]12CCC3(O1)C(C(=O)Nc1c(C)cccc1Cl)N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H32ClN3O5/c1-3-27-13-14-28(37-27)21(20(27)24(34)30-18-10-5-4-6-11-18)26(36)32(15-8-16-33)23(28)25(35)31-22-17(2)9-7-12-19(22)29/h4-7,9-12,20-21,23,33H,3,8,13-16H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,23?,27+,28?/m1/s1
InChIKeyZEJXYGJEFPZLOW-OEJMUSALSA-N
XLogP3.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838344
(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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842372
(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
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870289
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952254
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980632
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
(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,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-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952679
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811637) is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@]12CCC3(O1)C(C(=O)Nc1c(C)cccc1Cl)N(CCCO)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is ZEJXYGJEFPZLOW-OEJMUSALSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-3-27-13-14-28(37-27)21(20(27)24(34)30-18-10-5-4-6-11-18)26(36)32(15-8-16-33)23(28)25(35)31-22-17(2)9-7-12-19(22)29/h4-7,9-12,20-21,23,33H,3,8,13-16H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,23?,27+,28?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 526.03 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).