4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile

C23H32N4O — CID 95402096

IUPAC4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)cc1
InChIInChI=1S/C23H32N4O/c24-16-19-5-7-20(8-6-19)17-25-14-9-22(10-15-25)27-13-3-4-21(18-27)23(28)26-11-1-2-12-26/h5-8,21-22H,1-4,9-15,17-18H2/t21-/m1/s1
InChIKeyQBMCAAVQXDNPDM-OAQYLSRUSA-N
MW380.54 g/mol
LogP2.86
Rot. Bonds4

About 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 95402096) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID95402096
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)cc1
InChIInChI=1S/C23H32N4O/c24-16-19-5-7-20(8-6-19)17-25-14-9-22(10-15-25)27-13-3-4-21(18-27)23(28)26-11-1-2-12-26/h5-8,21-22H,1-4,9-15,17-18H2/t21-/m1/s1
InChIKeyQBMCAAVQXDNPDM-OAQYLSRUSA-N
XLogP2.86
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95194116
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
(3S)-1-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95551898
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 51323129
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 56752149
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-(1,4-oxazepan-4-yl)methanone
CID 56861468
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 95402096) is 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)cc1.
What is the InChIKey of 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QBMCAAVQXDNPDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N4O/c24-16-19-5-7-20(8-6-19)17-25-14-9-22(10-15-25)27-13-3-4-21(18-27)23(28)26-11-1-2-12-26/h5-8,21-22H,1-4,9-15,17-18H2/t21-/m1/s1.
What are the key properties of 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 380.54 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95402096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).