2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one

C26H31N5O2 — CID 155425843

IUPAC2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)CCN(C[C@@H](O)CN1CCc3ccc(Nc4cnn(C)c4)cc3C1=O)C2
InChIInChI=1S/C26H31N5O2/c1-18-3-4-21-14-30(9-7-20(21)11-18)16-24(32)17-31-10-8-19-5-6-22(12-25(19)26(31)33)28-23-13-27-29(2)15-23/h3-6,11-13,15,24,28,32H,7-10,14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyROVSNPJSEZVHMH-XMMPIXPASA-N
MW445.57 g/mol
LogP2.89
Rot. Bonds6

About 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one

2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one (PubChem CID 155425843) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
PubChem CID155425843
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2c(c1)CCN(C[C@@H](O)CN1CCc3ccc(Nc4cnn(C)c4)cc3C1=O)C2
InChIInChI=1S/C26H31N5O2/c1-18-3-4-21-14-30(9-7-20(21)11-18)16-24(32)17-31-10-8-19-5-6-22(12-25(19)26(31)33)28-23-13-27-29(2)15-23/h3-6,11-13,15,24,28,32H,7-10,14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyROVSNPJSEZVHMH-XMMPIXPASA-N
XLogP2.89
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one (CID 155425843) is 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one is Cc1ccc2c(c1)CCN(C[C@@H](O)CN1CCc3ccc(Nc4cnn(C)c4)cc3C1=O)C2.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ROVSNPJSEZVHMH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-3-4-21-14-30(9-7-20(21)11-18)16-24(32)17-31-10-8-19-5-6-22(12-25(19)26(31)33)28-23-13-27-29(2)15-23/h3-6,11-13,15,24,28,32H,7-10,14,16-17H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one?
2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one has a molecular weight of 445.57 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155425843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).