(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H36ClN3O5 — CID 23926555

IUPAC(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)OC2(CC3C)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O5/c1-5-17(2)22(16-35)34-25(27(37)33-21-13-11-19(31)12-14-21)30-15-18(3)29(4,39-30)23(24(30)28(34)38)26(36)32-20-9-7-6-8-10-20/h6-14,17-18,22-25,35H,5,15-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,22-,23-,24-,25?,29+,30?/m0/s1
InChIKeyUAUWCLPMXKPFLK-SSMDKEJJSA-N
MW554.09 g/mol
LogP4.33
Rot. Bonds8

About (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926555) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23926555
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Name(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)OC2(CC3C)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O5/c1-5-17(2)22(16-35)34-25(27(37)33-21-13-11-19(31)12-14-21)30-15-18(3)29(4,39-30)23(24(30)28(34)38)26(36)32-20-9-7-6-8-10-20/h6-14,17-18,22-25,35H,5,15-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,22-,23-,24-,25?,29+,30?/m0/s1
InChIKeyUAUWCLPMXKPFLK-SSMDKEJJSA-N
XLogP4.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4576973
3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421466
6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503760
6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503765
(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164631471
(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164633539
(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164637354
6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 70282881
6-N-(3-chloro-5-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 145476023
6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196198
6-N-(4-chlorophenyl)-2-N,3-bis(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4116019
N~6~-(4-Chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-(4-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
CID 87048814

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926555) is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)OC2(CC3C)C1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is UAUWCLPMXKPFLK-SSMDKEJJSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-5-17(2)22(16-35)34-25(27(37)33-21-13-11-19(31)12-14-21)30-15-18(3)29(4,39-30)23(24(30)28(34)38)26(36)32-20-9-7-6-8-10-20/h6-14,17-18,22-25,35H,5,15-16H2,1-4H3,(H,32,36)(H,33,37)/t17-,18?,22-,23-,24-,25?,29+,30?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 554.09 g/mol, XLogP of 4.33, 8 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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).