5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile

C27H30N4 — CID 118006406

IUPAC5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CCC(N4CCCCC4)CC3)c2)c2cccnc12
InChIInChI=1S/C27H30N4/c28-19-23-9-10-25(26-8-5-13-29-27(23)26)22-7-4-6-21(18-22)20-30-16-11-24(12-17-30)31-14-2-1-3-15-31/h4-10,13,18,24H,1-3,11-12,14-17,20H2
InChIKeyNAJIMFLHPWRMFX-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.22
Rot. Bonds4

About 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile

5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile (PubChem CID 118006406) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile
PubChem CID118006406
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(-c2cccc(CN3CCC(N4CCCCC4)CC3)c2)c2cccnc12
InChIInChI=1S/C27H30N4/c28-19-23-9-10-25(26-8-5-13-29-27(23)26)22-7-4-6-21(18-22)20-30-16-11-24(12-17-30)31-14-2-1-3-15-31/h4-10,13,18,24H,1-3,11-12,14-17,20H2
InChIKeyNAJIMFLHPWRMFX-UHFFFAOYSA-N
XLogP5.22
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007104
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 63887071
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
8-[7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile
CID 151492692
5-[(2R,6S)-2-methyl-6-[(3-piperidin-1-ylazetidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007344
N-(2-methylpropyl)-6-[3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 44526911
3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63169618
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile
CID 177057041
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile?
The IUPAC name of 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile (CID 118006406) is 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile is N#Cc1ccc(-c2cccc(CN3CCC(N4CCCCC4)CC3)c2)c2cccnc12.
What is the InChIKey of 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile?
The InChIKey is NAJIMFLHPWRMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4/c28-19-23-9-10-25(26-8-5-13-29-27(23)26)22-7-4-6-21(18-22)20-30-16-11-24(12-17-30)31-14-2-1-3-15-31/h4-10,13,18,24H,1-3,11-12,14-17,20H2.
What are the key properties of 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile?
5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile has a molecular weight of 410.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).