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

C25H24N4O2 — CID 11235302

IUPAC(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
InChIKeyUUNVLVIBWMJAMY-REWPJTCUSA-N
MW412.49 g/mol
LogP3.46
Rot. Bonds4

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

(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 11235302) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 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-hydroxyphenyl)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-hydroxyphenyl)propan-1-one
PubChem CID11235302
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
InChIKeyUUNVLVIBWMJAMY-REWPJTCUSA-N
XLogP3.46
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.46
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-hydroxyphenyl)propan-1-one with MolForge

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Related Compounds

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149
2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-phenyl)-propan-1-one
CID 11375776
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803

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-hydroxyphenyl)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-hydroxyphenyl)propan-1-one (CID 11235302) is (2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)propan-1-one is N[C@@H](Cc1ccc(O)cc1)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-hydroxyphenyl)propan-1-one?
The InChIKey is UUNVLVIBWMJAMY-REWPJTCUSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/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-hydroxyphenyl)propan-1-one?
(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 412.49 g/mol, XLogP of 3.46, 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-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 11235302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).