(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid

C22H26ClN3O3 — CID 91328546

IUPAC(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C22H26ClN3O3/c23-16-9-10-17-15(21(16)25-20(27)13-14-5-2-1-3-6-14)8-11-19(24-17)26-12-4-7-18(26)22(28)29/h8-11,14,18H,1-7,12-13H2,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeySLTOOQRSQSBTFW-SFHVURJKSA-N
MW415.92 g/mol
LogP4.85
Rot. Bonds5

About (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 91328546) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID91328546
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C22H26ClN3O3/c23-16-9-10-17-15(21(16)25-20(27)13-14-5-2-1-3-6-14)8-11-19(24-17)26-12-4-7-18(26)22(28)29/h8-11,14,18H,1-7,12-13H2,(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeySLTOOQRSQSBTFW-SFHVURJKSA-N
XLogP4.85
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid (CID 91328546) is (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid is O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(N3CCC[C@H]3C(=O)O)ccc12.
What is the InChIKey of (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is SLTOOQRSQSBTFW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-16-9-10-17-15(21(16)25-20(27)13-14-5-2-1-3-6-14)8-11-19(24-17)26-12-4-7-18(26)22(28)29/h8-11,14,18H,1-7,12-13H2,(H,25,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-chloro-5-[(2-cyclohexylacetyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91328546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).