3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

C26H24N4O3 — CID 135263804

IUPAC3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIInChI=1S/C26H24N4O3/c1-29-24-10-9-20(14-23(24)27-28-29)22(15-25(31)32)19-8-7-17-11-12-30(16-21(17)13-19)26(33)18-5-3-2-4-6-18/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyHQMUAYQNXJIIGH-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.77
Rot. Bonds5

About 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263804) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135263804
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIInChI=1S/C26H24N4O3/c1-29-24-10-9-20(14-23(24)27-28-29)22(15-25(31)32)19-8-7-17-11-12-30(16-21(17)13-19)26(33)18-5-3-2-4-6-18/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyHQMUAYQNXJIIGH-UHFFFAOYSA-N
XLogP3.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
CID 135263899
(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
CID 135263934
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263805
(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263960
(2S)-2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoic acid
CID 135264076
(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263933
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135264005
2-[(2S)-32-methyl-20-oxo-17-(2,2,2-trifluoroethyl)-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid
CID 166177965
3-[3-(Dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966154
3,11-Bis[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966155
11-[2-(Dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966156
3-[2-(Dimethylamino)ethyl]-11-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966227

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 135263804) is 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21.
What is the InChIKey of 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is HQMUAYQNXJIIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-29-24-10-9-20(14-23(24)27-28-29)22(15-25(31)32)19-8-7-17-11-12-30(16-21(17)13-19)26(33)18-5-3-2-4-6-18/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,31,32).
What are the key properties of 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).