6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

C27H31N5O2 — CID 155269484

IUPAC6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21
InChIInChI=1S/C27H31N5O2/c1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20/h3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3/t23-,24?/m0/s1
InChIKeyRDJGIPKJLARPSA-UXMRNZNESA-N
MW457.58 g/mol
LogP3.09
Rot. Bonds5

About 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one

6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 155269484) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
PubChem CID155269484
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCC1(C)CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21
InChIInChI=1S/C27H31N5O2/c1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20/h3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3/t23-,24?/m0/s1
InChIKeyRDJGIPKJLARPSA-UXMRNZNESA-N
XLogP3.09
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The IUPAC name of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one (CID 155269484) is 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is CC1(C)CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.
What is the InChIKey of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
The InChIKey is RDJGIPKJLARPSA-UXMRNZNESA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20/h3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3/t23-,24?/m0/s1.
What are the key properties of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one?
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 457.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 155269484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).