[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

C17H31N5O — CID 168742964

IUPAC[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1[nH]ncc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H31N5O/c1-14-15(8-18-19-14)9-22-11-16(17(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,16-17,23H,3-7,9-13H2,1-2H3,(H,18,19)/t16-,17-/m1/s1
InChIKeyNDSGTEBOJIOLNH-IAGOWNOFSA-N
MW321.47 g/mol
LogP0.40
Rot. Bonds5

About [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 168742964) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID168742964
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1[nH]ncc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H31N5O/c1-14-15(8-18-19-14)9-22-11-16(17(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,16-17,23H,3-7,9-13H2,1-2H3,(H,18,19)/t16-,17-/m1/s1
InChIKeyNDSGTEBOJIOLNH-IAGOWNOFSA-N
XLogP0.40
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 70726968
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
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(3S)-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
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1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70747047
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72902862
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156603563
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (CID 168742964) is [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is Cc1[nH]ncc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is NDSGTEBOJIOLNH-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H31N5O/c1-14-15(8-18-19-14)9-22-11-16(17(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,16-17,23H,3-7,9-13H2,1-2H3,(H,18,19)/t16-,17-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 321.47 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 168742964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).