[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol

C22H31N3O2 — CID 45195451

IUPAC[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol
SMILESOCC1(CC2CCCCO2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIInChI=1S/C22H31N3O2/c26-18-22(15-21-7-1-2-14-27-21)8-12-24(13-9-22)17-20-6-4-11-25(20)19-5-3-10-23-16-19/h3-6,10-11,16,21,26H,1-2,7-9,12-15,17-18H2
InChIKeyBFAFHMHDPFHILB-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.41
Rot. Bonds6

About [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol

[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol (PubChem CID 45195451) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol
PubChem CID45195451
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol
SMILESOCC1(CC2CCCCO2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIInChI=1S/C22H31N3O2/c26-18-22(15-21-7-1-2-14-27-21)8-12-24(13-9-22)17-20-6-4-11-25(20)19-5-3-10-23-16-19/h3-6,10-11,16,21,26H,1-2,7-9,12-15,17-18H2
InChIKeyBFAFHMHDPFHILB-UHFFFAOYSA-N
XLogP3.41
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857174
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
[4-(oxan-2-ylmethyl)-1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methanol
CID 56752872
1-(1-cyclopentylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylpyrrol-2-yl)methyl]methanamine
CID 56722271
1-methoxy-8-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56854738
(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 50985534
1-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 46967102
(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 25275190
6-[4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 95549432
2-[1-[(5-methylfuran-2-yl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
CID 45229158
1'-[(1-pyridin-3-ylpyrrol-2-yl)methyl]spiro[3,6-dihydro-2H-imidazo[1,2-c]quinazoline-5,4'-piperidine]
CID 95794058
2-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 56748458

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol?
The IUPAC name of [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol (CID 45195451) is [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol is OCC1(CC2CCCCO2)CCN(Cc2cccn2-c2cccnc2)CC1.
What is the InChIKey of [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol?
The InChIKey is BFAFHMHDPFHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-18-22(15-21-7-1-2-14-27-21)8-12-24(13-9-22)17-20-6-4-11-25(20)19-5-3-10-23-16-19/h3-6,10-11,16,21,26H,1-2,7-9,12-15,17-18H2.
What are the key properties of [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol?
[4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol has a molecular weight of 369.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-2-ylmethyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 45195451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).