[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C19H29N5O2 — CID 72928279

IUPAC[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc4nonc34)C[C@@H]2CO)CC1
InChIInChI=1S/C19H29N5O2/c1-2-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-3-5-18-19(15)21-26-20-18/h3-5,16-17,25H,2,6-14H2,1H3/t16-,17-/m1/s1
InChIKeyFPRXVJVWHIMLIW-IAGOWNOFSA-N
MW359.47 g/mol
LogP0.90
Rot. Bonds6

About [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72928279) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72928279
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc4nonc34)C[C@@H]2CO)CC1
InChIInChI=1S/C19H29N5O2/c1-2-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-3-5-18-19(15)21-26-20-18/h3-5,16-17,25H,2,6-14H2,1H3/t16-,17-/m1/s1
InChIKeyFPRXVJVWHIMLIW-IAGOWNOFSA-N
XLogP0.90
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72937814
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714318
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5-dihydroxypiperidine-3-carboxylate
CID 155964031
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45193283
[(3S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]methanol
CID 99936455
2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol
CID 166324463
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 134705493
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032
(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
CID 164641494
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72928279) is [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(Cc3cccc4nonc34)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is FPRXVJVWHIMLIW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-2-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-3-5-18-19(15)21-26-20-18/h3-5,16-17,25H,2,6-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 359.47 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72928279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).