(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one

C23H31N3O2 — CID 11728653

IUPAC(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C23H31N3O2/c1-15-9-20(27)10-16(2)21(15)12-22(24)23(28)26-13-18-8-6-5-7-17(18)11-19(26)14-25(3)4/h5-10,19,22,27H,11-14,24H2,1-4H3/t19-,22-/m0/s1
InChIKeyKJJDJFMHYGBDRW-UGKGYDQZSA-N
MW381.52 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one

(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 11728653) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
PubChem CID11728653
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C23H31N3O2/c1-15-9-20(27)10-16(2)21(15)12-22(24)23(28)26-13-18-8-6-5-7-17(18)11-19(26)14-25(3)4/h5-10,19,22,27H,11-14,24H2,1-4H3/t19-,22-/m0/s1
InChIKeyKJJDJFMHYGBDRW-UGKGYDQZSA-N
XLogP2.39
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (CID 11728653) is (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is KJJDJFMHYGBDRW-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15-9-20(27)10-16(2)21(15)12-22(24)23(28)26-13-18-8-6-5-7-17(18)11-19(26)14-25(3)4/h5-10,19,22,27H,11-14,24H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 11728653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).