2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C22H28N2O2 — CID 134712272

IUPAC2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C22H28N2O2/c25-21-15-24(22(26)12-16-6-2-1-3-7-16)14-18(21)13-17-10-11-23-20-9-5-4-8-19(17)20/h4-5,8-11,16,18,21,25H,1-3,6-7,12-15H2/t18-,21-/m1/s1
InChIKeyQQAMTOBWPCULJJ-WIYYLYMNSA-N
MW352.48 g/mol
LogP3.57
Rot. Bonds4

About 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone

2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 134712272) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID134712272
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C22H28N2O2/c25-21-15-24(22(26)12-16-6-2-1-3-7-16)14-18(21)13-17-10-11-23-20-9-5-4-8-19(17)20/h4-5,8-11,16,18,21,25H,1-3,6-7,12-15H2/t18-,21-/m1/s1
InChIKeyQQAMTOBWPCULJJ-WIYYLYMNSA-N
XLogP3.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134704834
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 134714216
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 135096170
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 135107894
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134714631
1-[3-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 134708381
1-cyclohexyl-3-quinolin-4-ylpropan-2-one
CID 114979761
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 135105896
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 134712272) is 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(CC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.
What is the InChIKey of 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QQAMTOBWPCULJJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21-15-24(22(26)12-16-6-2-1-3-7-16)14-18(21)13-17-10-11-23-20-9-5-4-8-19(17)20/h4-5,8-11,16,18,21,25H,1-3,6-7,12-15H2/t18-,21-/m1/s1.
What are the key properties of 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134712272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).