(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

C27H37N5O4S — CID 118952753

IUPAC(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C
InChIInChI=1S/C27H37N5O4S/c1-4-5-6-7-8-9-16-32-20(3)26(19(2)29-32)37(35,36)30-23-12-13-24(25-22(23)11-10-15-28-25)31-17-14-21(18-31)27(33)34/h10-13,15,21,30H,4-9,14,16-18H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyQYJGKODINOJRPX-OAQYLSRUSA-N
MW527.69 g/mol
LogP5.12
Rot. Bonds12

About (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952753) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952753
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC Name(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C
InChIInChI=1S/C27H37N5O4S/c1-4-5-6-7-8-9-16-32-20(3)26(19(2)29-32)37(35,36)30-23-12-13-24(25-22(23)11-10-15-28-25)31-17-14-21(18-31)27(33)34/h10-13,15,21,30H,4-9,14,16-18H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyQYJGKODINOJRPX-OAQYLSRUSA-N
XLogP5.12
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid (CID 118952753) is (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is CCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)O)C3)c3ncccc23)c1C.
What is the InChIKey of (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is QYJGKODINOJRPX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-4-5-6-7-8-9-16-32-20(3)26(19(2)29-32)37(35,36)30-23-12-13-24(25-22(23)11-10-15-28-25)31-17-14-21(18-31)27(33)34/h10-13,15,21,30H,4-9,14,16-18H2,1-3H3,(H,33,34)/t21-/m1/s1.
What are the key properties of (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 527.69 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).