2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

C24H28N4O5 — CID 130405981

IUPAC2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCCOc1cc(-c2nnc(C)o2)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1
InChIInChI=1S/C24H28N4O5/c1-4-32-22-11-16(24-28-27-14(2)33-24)6-8-19(22)23(30)26-13-21(29)20-10-15-5-7-18(31-3)9-17(15)12-25-20/h5-9,11,20-21,25,29H,4,10,12-13H2,1-3H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyICQPFCSGTDMMCG-LEWJYISDSA-N
MW452.51 g/mol
LogP2.26
Rot. Bonds8

About 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide

2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (PubChem CID 130405981) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
PubChem CID130405981
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
SMILESCCOc1cc(-c2nnc(C)o2)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1
InChIInChI=1S/C24H28N4O5/c1-4-32-22-11-16(24-28-27-14(2)33-24)6-8-19(22)23(30)26-13-21(29)20-10-15-5-7-18(31-3)9-17(15)12-25-20/h5-9,11,20-21,25,29H,4,10,12-13H2,1-3H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyICQPFCSGTDMMCG-LEWJYISDSA-N
XLogP2.26
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide (CID 130405981) is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The canonical SMILES for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is CCOc1cc(-c2nnc(C)o2)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1.
What is the InChIKey of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
The InChIKey is ICQPFCSGTDMMCG-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-4-32-22-11-16(24-28-27-14(2)33-24)6-8-19(22)23(30)26-13-21(29)20-10-15-5-7-18(31-3)9-17(15)12-25-20/h5-9,11,20-21,25,29H,4,10,12-13H2,1-3H3,(H,26,30)/t20-,21+/m0/s1.
What are the key properties of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide?
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide has a molecular weight of 452.51 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide is sourced from PubChem (CID 130405981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).