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

C28H26Cl2N4O3 — CID 135264008

IUPAC(3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CC4)ccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-3-34-25-9-7-21(16(2)27(25)31-32-34)22(14-26(35)36)18-5-4-17-10-11-33(15-20(17)12-18)28(37)19-6-8-23(29)24(30)13-19/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3,(H,35,36)/t22-/m0/s1
InChIKeyQWEGWMZKDCZIDH-QFIPXVFZSA-N
MW537.45 g/mol
LogP5.87
Rot. Bonds6

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

(3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135264008) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135264008
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC Name(3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CC4)ccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-3-34-25-9-7-21(16(2)27(25)31-32-34)22(14-26(35)36)18-5-4-17-10-11-33(15-20(17)12-18)28(37)19-6-8-23(29)24(30)13-19/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3,(H,35,36)/t22-/m0/s1
InChIKeyQWEGWMZKDCZIDH-QFIPXVFZSA-N
XLogP5.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135264008) is (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CC4)ccc21.
What is the InChIKey of (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is QWEGWMZKDCZIDH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-3-34-25-9-7-21(16(2)27(25)31-32-34)22(14-26(35)36)18-5-4-17-10-11-33(15-20(17)12-18)28(37)19-6-8-23(29)24(30)13-19/h4-9,12-13,22H,3,10-11,14-15H2,1-2H3,(H,35,36)/t22-/m0/s1.
What are the key properties of (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 537.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3,4-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).