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

C28H33N3O2 — CID 11729952

IUPAC(2S)-2-amino-1-[(3S)-3-[(benzylamino)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]1CNCc1ccccc1
InChIInChI=1S/C28H33N3O2/c1-19-12-25(32)13-20(2)26(19)15-27(29)28(33)31-18-23-11-7-6-10-22(23)14-24(31)17-30-16-21-8-4-3-5-9-21/h3-13,24,27,30,32H,14-18,29H2,1-2H3/t24-,27-/m0/s1
InChIKeyZXCCLWMAQYTFDD-IGKIAQTJSA-N
MW443.59 g/mol
LogP3.62
Rot. Bonds7

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

(2S)-2-amino-1-[(3S)-3-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 11729952) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-[(benzylamino)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-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
PubChem CID11729952
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2S)-2-amino-1-[(3S)-3-[(benzylamino)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]1CNCc1ccccc1
InChIInChI=1S/C28H33N3O2/c1-19-12-25(32)13-20(2)26(19)15-27(29)28(33)31-18-23-11-7-6-10-22(23)14-24(31)17-30-16-21-8-4-3-5-9-21/h3-13,24,27,30,32H,14-18,29H2,1-2H3/t24-,27-/m0/s1
InChIKeyZXCCLWMAQYTFDD-IGKIAQTJSA-N
XLogP3.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-[(benzylamino)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-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (CID 11729952) is (2S)-2-amino-1-[(3S)-3-[(benzylamino)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-[(benzylamino)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-[(benzylamino)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]1CNCc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is ZXCCLWMAQYTFDD-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19-12-25(32)13-20(2)26(19)15-27(29)28(33)31-18-23-11-7-6-10-22(23)14-24(31)17-30-16-21-8-4-3-5-9-21/h3-13,24,27,30,32H,14-18,29H2,1-2H3/t24-,27-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 443.59 g/mol, XLogP of 3.62, 7 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-[(benzylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 11729952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).