(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C34H40N4O3 — CID 135264028

IUPAC(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C34H40N4O3/c1-9-38-28-13-12-27(23(6)31(28)35-36-38)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18H2,1-8H3,(H,40,41)/t30-/m0/s1
InChIKeyJQJLHNHRBMMGDP-PMERELPUSA-N
MW552.72 g/mol
LogP6.43
Rot. Bonds6

About (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 135264028) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID135264028
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C34H40N4O3/c1-9-38-28-13-12-27(23(6)31(28)35-36-38)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18H2,1-8H3,(H,40,41)/t30-/m0/s1
InChIKeyJQJLHNHRBMMGDP-PMERELPUSA-N
XLogP6.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 135264028) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is JQJLHNHRBMMGDP-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-9-38-28-13-12-27(23(6)31(28)35-36-38)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18H2,1-8H3,(H,40,41)/t30-/m0/s1.
What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 552.72 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 135264028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).