3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile

C19H25N3O3 — CID 128987402

IUPAC3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC(O)(C(=O)N2CCCC2)C1
InChIInChI=1S/C19H25N3O3/c1-25-17-6-5-15(12-20)11-16(17)13-21-8-4-7-19(24,14-21)18(23)22-9-2-3-10-22/h5-6,11,24H,2-4,7-10,13-14H2,1H3
InChIKeyLRXYVTSBWIRNST-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.52
Rot. Bonds4

About 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile

3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile (PubChem CID 128987402) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
PubChem CID128987402
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC(O)(C(=O)N2CCCC2)C1
InChIInChI=1S/C19H25N3O3/c1-25-17-6-5-15(12-20)11-16(17)13-21-8-4-7-19(24,14-21)18(23)22-9-2-3-10-22/h5-6,11,24H,2-4,7-10,13-14H2,1H3
InChIKeyLRXYVTSBWIRNST-UHFFFAOYSA-N
XLogP1.52
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
CID 69310842
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128988914
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 99935983
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128986531
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
(2R,3S)-4-[(5-cyano-2-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128987013
3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
(3R)-1-[2-(4-cyanophenoxy)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129486676

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile (CID 128987402) is 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCCC(O)(C(=O)N2CCCC2)C1.
What is the InChIKey of 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile?
The InChIKey is LRXYVTSBWIRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-17-6-5-15(12-20)11-16(17)13-21-8-4-7-19(24,14-21)18(23)22-9-2-3-10-22/h5-6,11,24H,2-4,7-10,13-14H2,1H3.
What are the key properties of 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile?
3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile has a molecular weight of 343.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 128987402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).