[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone

C24H30N2O2 — CID 133122748

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C24H30N2O2/c27-18-23-17-26(16-22(23)15-25-13-5-2-6-14-25)24(28)21-11-9-20(10-12-21)19-7-3-1-4-8-19/h1,3-4,7-12,22-23,27H,2,5-6,13-18H2/t22-,23-/m0/s1
InChIKeyHABCGAQOIVVZCC-GOTSBHOMSA-N
MW378.52 g/mol
LogP3.52
Rot. Bonds5

About [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone

[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 133122748) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
PubChem CID133122748
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C24H30N2O2/c27-18-23-17-26(16-22(23)15-25-13-5-2-6-14-25)24(28)21-11-9-20(10-12-21)19-7-3-1-4-8-19/h1,3-4,7-12,22-23,27H,2,5-6,13-18H2/t22-,23-/m0/s1
InChIKeyHABCGAQOIVVZCC-GOTSBHOMSA-N
XLogP3.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[4-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133116414
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 133128773
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
CID 133122837
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 133116434
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133130673

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone (CID 133122748) is [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is HABCGAQOIVVZCC-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-18-23-17-26(16-22(23)15-25-13-5-2-6-14-25)24(28)21-11-9-20(10-12-21)19-7-3-1-4-8-19/h1,3-4,7-12,22-23,27H,2,5-6,13-18H2/t22-,23-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 378.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 133122748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).