(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one

C27H31N3O5 — CID 162215815

IUPAC(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
SMILESCCOc1cc(-c2nnc(C3CC3)o2)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1
InChIInChI=1S/C27H31N3O5/c1-3-34-25-14-18(27-30-29-26(35-27)16-4-5-16)7-9-21(25)23(31)10-11-24(32)22-13-17-6-8-20(33-2)12-19(17)15-28-22/h6-9,12,14,16,22,24,28,32H,3-5,10-11,13,15H2,1-2H3/t22-,24+/m0/s1
InChIKeyZTLIMBHYKXXRMR-LADGPHEKSA-N
MW477.56 g/mol
LogP4.06
Rot. Bonds10

About (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one

(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one (PubChem CID 162215815) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
PubChem CID162215815
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
SMILESCCOc1cc(-c2nnc(C3CC3)o2)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1
InChIInChI=1S/C27H31N3O5/c1-3-34-25-14-18(27-30-29-26(35-27)16-4-5-16)7-9-21(25)23(31)10-11-24(32)22-13-17-6-8-20(33-2)12-19(17)15-28-22/h6-9,12,14,16,22,24,28,32H,3-5,10-11,13,15H2,1-2H3/t22-,24+/m0/s1
InChIKeyZTLIMBHYKXXRMR-LADGPHEKSA-N
XLogP4.06
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one with MolForge

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Related Compounds

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
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 118929847
2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 154584039
CID 162071995
CID 162071995
methyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoate
CID 162060001
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
2-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 99963344
1-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 99963903
2-(4-methoxyphenyl)-5-piperidin-4-yl-1,3,4-oxadiazole
CID 22308679
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 99963493

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?
The IUPAC name of (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one (CID 162215815) is (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one.
What is the SMILES notation for (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?
The canonical SMILES for (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one is CCOc1cc(-c2nnc(C3CC3)o2)ccc1C(=O)CC[C@@H](O)[C@@H]1Cc2ccc(OC)cc2CN1.
What is the InChIKey of (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?
The InChIKey is ZTLIMBHYKXXRMR-LADGPHEKSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-34-25-14-18(27-30-29-26(35-27)16-4-5-16)7-9-21(25)23(31)10-11-24(32)22-13-17-6-8-20(33-2)12-19(17)15-28-22/h6-9,12,14,16,22,24,28,32H,3-5,10-11,13,15H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one?
(4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one has a molecular weight of 477.56 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-ethoxyphenyl]-4-hydroxy-4-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one is sourced from PubChem (CID 162215815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).