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

C22H33N3O2 — CID 133122837

IUPAC[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2C[C@@H](CO)[C@@H](CN3CCCC3)C2)CC1
InChIInChI=1S/C22H33N3O2/c26-17-20-16-25(15-19(20)14-23-10-4-5-11-23)21-8-12-24(13-9-21)22(27)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/t19-,20-/m0/s1
InChIKeyJKAFUOQEPRQUFO-PMACEKPBSA-N
MW371.53 g/mol
LogP1.93
Rot. Bonds5

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

[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 133122837) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
PubChem CID133122837
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2C[C@@H](CO)[C@@H](CN3CCCC3)C2)CC1
InChIInChI=1S/C22H33N3O2/c26-17-20-16-25(15-19(20)14-23-10-4-5-11-23)21-8-12-24(13-9-21)22(27)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/t19-,20-/m0/s1
InChIKeyJKAFUOQEPRQUFO-PMACEKPBSA-N
XLogP1.93
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70708947
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133130673
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071
[4-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133116414
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone (CID 133122837) is [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(N2C[C@@H](CO)[C@@H](CN3CCCC3)C2)CC1.
What is the InChIKey of [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is JKAFUOQEPRQUFO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-17-20-16-25(15-19(20)14-23-10-4-5-11-23)21-8-12-24(13-9-21)22(27)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/t19-,20-/m0/s1.
What are the key properties of [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 371.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 133122837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).