[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C22H30N2O — CID 133112262

IUPAC[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1CN1CCCCC1
InChIInChI=1S/C22H30N2O/c25-17-22-16-24(15-21(22)14-23-10-4-1-5-11-23)13-18-8-9-19-6-2-3-7-20(19)12-18/h2-3,6-9,12,21-22,25H,1,4-5,10-11,13-17H2/t21-,22-/m0/s1
InChIKeyVLWSSQPCWCYDFC-VXKWHMMOSA-N
MW338.50 g/mol
LogP3.37
Rot. Bonds5

About [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 133112262) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID133112262
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1CN1CCCCC1
InChIInChI=1S/C22H30N2O/c25-17-22-16-24(15-21(22)14-23-10-4-1-5-11-23)13-18-8-9-19-6-2-3-7-20(19)12-18/h2-3,6-9,12,21-22,25H,1,4-5,10-11,13-17H2/t21-,22-/m0/s1
InChIKeyVLWSSQPCWCYDFC-VXKWHMMOSA-N
XLogP3.37
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 78085255
[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
[(3R,4R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70736905
(3R,5R)-N-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56854386
[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70708947
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 133128512
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
CID 133133541
3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617
N-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]cyclohexanimine
CID 10804615

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 133112262) is [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@@H]1CN1CCCCC1.
What is the InChIKey of [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is VLWSSQPCWCYDFC-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30N2O/c25-17-22-16-24(15-21(22)14-23-10-4-1-5-11-23)13-18-8-9-19-6-2-3-7-20(19)12-18/h2-3,6-9,12,21-22,25H,1,4-5,10-11,13-17H2/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 338.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133112262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).