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

C26H37N3O2 — CID 10982772

IUPAC(2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)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]1CNCC(C)(C)C
InChIInChI=1S/C26H37N3O2/c1-17-10-22(30)11-18(2)23(17)13-24(27)25(31)29-15-20-9-7-6-8-19(20)12-21(29)14-28-16-26(3,4)5/h6-11,21,24,28,30H,12-16,27H2,1-5H3/t21-,24-/m0/s1
InChIKeyLSZXSXIVNDQCSM-URXFXBBRSA-N
MW423.60 g/mol
LogP3.47
Rot. Bonds6

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

(2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 10982772) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
PubChem CID10982772
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)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]1CNCC(C)(C)C
InChIInChI=1S/C26H37N3O2/c1-17-10-22(30)11-18(2)23(17)13-24(27)25(31)29-15-20-9-7-6-8-19(20)12-21(29)14-28-16-26(3,4)5/h6-11,21,24,28,30H,12-16,27H2,1-5H3/t21-,24-/m0/s1
InChIKeyLSZXSXIVNDQCSM-URXFXBBRSA-N
XLogP3.47
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (CID 10982772) is (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)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]1CNCC(C)(C)C.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is LSZXSXIVNDQCSM-URXFXBBRSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17-10-22(30)11-18(2)23(17)13-24(27)25(31)29-15-20-9-7-6-8-19(20)12-21(29)14-28-16-26(3,4)5/h6-11,21,24,28,30H,12-16,27H2,1-5H3/t21-,24-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 423.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-[(2,2-dimethylpropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 10982772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).