4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C32H28ClFN6O5 — CID 153119512

IUPAC4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C32H28ClFN6O5/c1-37-14-15-38(18-28(37)42)25-6-2-4-22-21(25)12-13-39(30(22)27(41)16-19-8-10-20(11-9-19)32(44)45)31(43)24-17-40(36-35-24)26-7-3-5-23(33)29(26)34/h2-11,17,30H,12-16,18H2,1H3,(H,44,45)/t30-/m1/s1
InChIKeyVUOLTNPXZBSCPE-SSEXGKCCSA-N
MW631.06 g/mol
LogP3.59
Rot. Bonds7

About 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 153119512) has the molecular formula C32H28ClFN6O5 and a molecular weight of 631.06 g/mol. Its IUPAC name is 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID153119512
Molecular FormulaC32H28ClFN6O5
Molecular Weight631.06 g/mol
Exact Mass630.18
IUPAC Name4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C32H28ClFN6O5/c1-37-14-15-38(18-28(37)42)25-6-2-4-22-21(25)12-13-39(30(22)27(41)16-19-8-10-20(11-9-19)32(44)45)31(43)24-17-40(36-35-24)26-7-3-5-23(33)29(26)34/h2-11,17,30H,12-16,18H2,1H3,(H,44,45)/t30-/m1/s1
InChIKeyVUOLTNPXZBSCPE-SSEXGKCCSA-N
XLogP3.59
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.06
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 153119512) is 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is VUOLTNPXZBSCPE-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H28ClFN6O5/c1-37-14-15-38(18-28(37)42)25-6-2-4-22-21(25)12-13-39(30(22)27(41)16-19-8-10-20(11-9-19)32(44)45)31(43)24-17-40(36-35-24)26-7-3-5-23(33)29(26)34/h2-11,17,30H,12-16,18H2,1H3,(H,44,45)/t30-/m1/s1.
What are the key properties of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 631.06 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 153119512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).