3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

C19H25N3O2 — CID 72886755

IUPAC3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c20-10-15-4-3-5-18(9-15)19(24)22-12-16(8-17(13-22)14-23)11-21-6-1-2-7-21/h3-5,9,16-17,23H,1-2,6-8,11-14H2/t16-,17-/m1/s1
InChIKeyZKYWHCYRMNKYAP-IAGOWNOFSA-N
MW327.43 g/mol
LogP1.72
Rot. Bonds4

About 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 72886755) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID72886755
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c20-10-15-4-3-5-18(9-15)19(24)22-12-16(8-17(13-22)14-23)11-21-6-1-2-7-21/h3-5,9,16-17,23H,1-2,6-8,11-14H2/t16-,17-/m1/s1
InChIKeyZKYWHCYRMNKYAP-IAGOWNOFSA-N
XLogP1.72
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-fluorophenyl)methanone
CID 91924989
N-{1-[(3-Cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202561
2-[3-[4-(2-Hydroxybutyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 53625015
3-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}benzonitrile
CID 56907666
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
3-fluoro-5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]benzonitrile
CID 72843291
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}benzonitrile
CID 72859119
3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]benzonitrile
CID 72860353
2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile
CID 72883486

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile (CID 72886755) is 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)c1.
What is the InChIKey of 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is ZKYWHCYRMNKYAP-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-10-15-4-3-5-18(9-15)19(24)22-12-16(8-17(13-22)14-23)11-21-6-1-2-7-21/h3-5,9,16-17,23H,1-2,6-8,11-14H2/t16-,17-/m1/s1.
What are the key properties of 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72886755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).