(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one

C25H29N5O2 — CID 155276687

IUPAC(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCC[C@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21
InChIInChI=1S/C25H29N5O2/c1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2/h4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3/t16-,22-,23-/m0/s1
InChIKeyNJVNSSLQNUFUAX-GMWOSMDTSA-N
MW431.54 g/mol
LogP2.51
Rot. Bonds5

About (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one

(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 155276687) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID155276687
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCC[C@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21
InChIInChI=1S/C25H29N5O2/c1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2/h4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3/t16-,22-,23-/m0/s1
InChIKeyNJVNSSLQNUFUAX-GMWOSMDTSA-N
XLogP2.51
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one (CID 155276687) is (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one is CC[C@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.
What is the InChIKey of (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NJVNSSLQNUFUAX-GMWOSMDTSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2/h4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3/t16-,22-,23-/m0/s1.
What are the key properties of (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one?
(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 431.54 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155276687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).