[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

C31H37N3O2 — CID 23624806

IUPAC[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2C(=O)c2cnccc2N2CCCC2)c1
InChIInChI=1S/C31H37N3O2/c1-21-14-22(2)17-25(16-21)31(36,26-18-23(3)15-24(4)19-26)29-8-7-13-34(29)30(35)27-20-32-10-9-28(27)33-11-5-6-12-33/h9-10,14-20,29,36H,5-8,11-13H2,1-4H3/t29-/m0/s1
InChIKeyLWPROTNNEVNASP-LJAQVGFWSA-N
MW483.66 g/mol
LogP5.46
Rot. Bonds5

About [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (PubChem CID 23624806) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
PubChem CID23624806
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2C(=O)c2cnccc2N2CCCC2)c1
InChIInChI=1S/C31H37N3O2/c1-21-14-22(2)17-25(16-21)31(36,26-18-23(3)15-24(4)19-26)29-8-7-13-34(29)30(35)27-20-32-10-9-28(27)33-11-5-6-12-33/h9-10,14-20,29,36H,5-8,11-13H2,1-4H3/t29-/m0/s1
InChIKeyLWPROTNNEVNASP-LJAQVGFWSA-N
XLogP5.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 164887282
[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
CID 11273081
4-(4-tert-butylazepan-1-yl)pyridine-3-carboxamide
CID 133471382
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766
4-(4-tert-butylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81244268
4-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 81232474
1-[4-(4-methylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 83888249
(2-ethylpiperidin-1-yl)-(4-methyl-3-pyridinyl)methanone
CID 110855901
[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118450454
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-chloro-3-pyridinyl)methanone
CID 81228562
4-[3-(azepan-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470685
(4-amino-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 120607916

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (CID 23624806) is [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2C(=O)c2cnccc2N2CCCC2)c1.
What is the InChIKey of [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The InChIKey is LWPROTNNEVNASP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-21-14-22(2)17-25(16-21)31(36,26-18-23(3)15-24(4)19-26)29-8-7-13-34(29)30(35)27-20-32-10-9-28(27)33-11-5-6-12-33/h9-10,14-20,29,36H,5-8,11-13H2,1-4H3/t29-/m0/s1.
What are the key properties of [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone has a molecular weight of 483.66 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 23624806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).