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

C23H30N2O2 — CID 134704834

IUPAC3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C23H30N2O2/c26-22-16-25(23(27)11-10-17-6-2-1-3-7-17)15-19(22)14-18-12-13-24-21-9-5-4-8-20(18)21/h4-5,8-9,12-13,17,19,22,26H,1-3,6-7,10-11,14-16H2/t19-,22-/m1/s1
InChIKeyNCZHOPNOXDFTLC-DENIHFKCSA-N
MW366.50 g/mol
LogP3.96
Rot. Bonds5

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

3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 134704834) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID134704834
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C23H30N2O2/c26-22-16-25(23(27)11-10-17-6-2-1-3-7-17)15-19(22)14-18-12-13-24-21-9-5-4-8-20(18)21/h4-5,8-9,12-13,17,19,22,26H,1-3,6-7,10-11,14-16H2/t19-,22-/m1/s1
InChIKeyNCZHOPNOXDFTLC-DENIHFKCSA-N
XLogP3.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134712272
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-[3-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 134708381
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
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
[(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
2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone
CID 135102977
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 134704834) is 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.
What is the InChIKey of 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NCZHOPNOXDFTLC-DENIHFKCSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-22-16-25(23(27)11-10-17-6-2-1-3-7-17)15-19(22)14-18-12-13-24-21-9-5-4-8-20(18)21/h4-5,8-9,12-13,17,19,22,26H,1-3,6-7,10-11,14-16H2/t19-,22-/m1/s1.
What are the key properties of 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 134704834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).