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

C25H34ClN3O5 — CID 23896601

IUPAC(5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-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)NC)[C@@]3(CC)CCC2(O3)C1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H34ClN3O5/c1-5-14(3)17(13-30)29-20(22(32)28-16-10-8-7-9-15(16)26)25-12-11-24(6-2,34-25)18(21(31)27-4)19(25)23(29)33/h7-10,14,17-20,30H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,32)/t14-,17-,18-,19-,20?,24+,25?/m0/s1
InChIKeyVOSRLEJEAUDYTN-WIWRETNOSA-N
MW492.02 g/mol
LogP2.59
Rot. Bonds8

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

(5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896601) has the molecular formula C25H34ClN3O5 and a molecular weight of 492.02 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23896601
Molecular FormulaC25H34ClN3O5
Molecular Weight492.02 g/mol
Exact Mass491.22
IUPAC Name(5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-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)NC)[C@@]3(CC)CCC2(O3)C1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H34ClN3O5/c1-5-14(3)17(13-30)29-20(22(32)28-16-10-8-7-9-15(16)26)25-12-11-24(6-2,34-25)18(21(31)27-4)19(25)23(29)33/h7-10,14,17-20,30H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,32)/t14-,17-,18-,19-,20?,24+,25?/m0/s1
InChIKeyVOSRLEJEAUDYTN-WIWRETNOSA-N
XLogP2.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896601) is (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-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)NC)[C@@]3(CC)CCC2(O3)C1C(=O)Nc1ccccc1Cl.
What is the InChIKey of (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VOSRLEJEAUDYTN-WIWRETNOSA-N. The full InChI is InChI=1S/C25H34ClN3O5/c1-5-14(3)17(13-30)29-20(22(32)28-16-10-8-7-9-15(16)26)25-12-11-24(6-2,34-25)18(21(31)27-4)19(25)23(29)33/h7-10,14,17-20,30H,5-6,11-13H2,1-4H3,(H,27,31)(H,28,32)/t14-,17-,18-,19-,20?,24+,25?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 492.02 g/mol, XLogP of 2.59, 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-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).