5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol

C17H25ClN2O2 — CID 28736729

IUPAC5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@H](N3CCCC3)C2)c(Cl)cc1O
InChIInChI=1S/C17H25ClN2O2/c1-22-17-9-13(15(18)10-16(17)21)11-19-6-4-5-14(12-19)20-7-2-3-8-20/h9-10,14,21H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBMKGWQLPKBPMHG-AWEZNQCLSA-N
MW324.85 g/mol
LogP3.11
Rot. Bonds4

About 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol

5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol (PubChem CID 28736729) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
PubChem CID28736729
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@H](N3CCCC3)C2)c(Cl)cc1O
InChIInChI=1S/C17H25ClN2O2/c1-22-17-9-13(15(18)10-16(17)21)11-19-6-4-5-14(12-19)20-7-2-3-8-20/h9-10,14,21H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBMKGWQLPKBPMHG-AWEZNQCLSA-N
XLogP3.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
CID 29180657
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
3-[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 42594098
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967778
N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42461029

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol?
The IUPAC name of 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol (CID 28736729) is 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol?
The canonical SMILES for 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol is COc1cc(CN2CCC[C@H](N3CCCC3)C2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol?
The InChIKey is BMKGWQLPKBPMHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-22-17-9-13(15(18)10-16(17)21)11-19-6-4-5-14(12-19)20-7-2-3-8-20/h9-10,14,21H,2-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol?
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol has a molecular weight of 324.85 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol is sourced from PubChem (CID 28736729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).