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

C29H41N5O4S — CID 118963917

IUPACethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)OCC)C3)c3ncccc23)c1C
InChIInChI=1S/C29H41N5O4S/c1-5-7-8-9-10-11-18-34-22(4)28(21(3)31-34)39(36,37)32-25-14-15-26(27-24(25)13-12-17-30-27)33-19-16-23(20-33)29(35)38-6-2/h12-15,17,23,32H,5-11,16,18-20H2,1-4H3/t23-/m1/s1
InChIKeyUUCQOLZAJSVEOS-HSZRJFAPSA-N
MW555.75 g/mol
LogP5.60
Rot. Bonds13

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

ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate (PubChem CID 118963917) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 g/mol. Its IUPAC name is ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
PubChem CID118963917
Molecular FormulaC29H41N5O4S
Molecular Weight555.75 g/mol
Exact Mass555.29
IUPAC Nameethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate
SMILESCCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)OCC)C3)c3ncccc23)c1C
InChIInChI=1S/C29H41N5O4S/c1-5-7-8-9-10-11-18-34-22(4)28(21(3)31-34)39(36,37)32-25-14-15-26(27-24(25)13-12-17-30-27)33-19-16-23(20-33)29(35)38-6-2/h12-15,17,23,32H,5-11,16,18-20H2,1-4H3/t23-/m1/s1
InChIKeyUUCQOLZAJSVEOS-HSZRJFAPSA-N
XLogP5.60
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate (CID 118963917) is ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate is CCCCCCCCn1nc(C)c(S(=O)(=O)Nc2ccc(N3CC[C@@H](C(=O)OCC)C3)c3ncccc23)c1C.
What is the InChIKey of ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
The InChIKey is UUCQOLZAJSVEOS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-5-7-8-9-10-11-18-34-22(4)28(21(3)31-34)39(36,37)32-25-14-15-26(27-24(25)13-12-17-30-27)33-19-16-23(20-33)29(35)38-6-2/h12-15,17,23,32H,5-11,16,18-20H2,1-4H3/t23-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate?
ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate has a molecular weight of 555.75 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-[(3,5-dimethyl-1-octylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 118963917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).