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

C27H28N4O2 — CID 11015676

IUPAC(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-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]1c1nc2ccccc2[nH]1
InChIInChI=1S/C27H28N4O2/c1-16-11-20(32)12-17(2)21(16)14-22(28)27(33)31-15-19-8-4-3-7-18(19)13-25(31)26-29-23-9-5-6-10-24(23)30-26/h3-12,22,25,32H,13-15,28H2,1-2H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyCMBIVIIMBVYXLE-DHLKQENFSA-N
MW440.55 g/mol
LogP4.08
Rot. Bonds4

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

(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 11015676) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-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-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
PubChem CID11015676
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-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]1c1nc2ccccc2[nH]1
InChIInChI=1S/C27H28N4O2/c1-16-11-20(32)12-17(2)21(16)14-22(28)27(33)31-15-19-8-4-3-7-18(19)13-25(31)26-29-23-9-5-6-10-24(23)30-26/h3-12,22,25,32H,13-15,28H2,1-2H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyCMBIVIIMBVYXLE-DHLKQENFSA-N
XLogP4.08
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-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-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one (CID 11015676) is (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-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-(1H-benzimidazol-2-yl)-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-(1H-benzimidazol-2-yl)-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]1c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is CMBIVIIMBVYXLE-DHLKQENFSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-11-20(32)12-17(2)21(16)14-22(28)27(33)31-15-19-8-4-3-7-18(19)13-25(31)26-29-23-9-5-6-10-24(23)30-26/h3-12,22,25,32H,13-15,28H2,1-2H3,(H,29,30)/t22-,25-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 440.55 g/mol, XLogP of 4.08, 4 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-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 11015676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).