4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile

C23H26N4O — CID 121359805

IUPAC4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCc2ccccc2C12CCN(CCc1ccnc(C#N)c1)CC2
InChIInChI=1S/C23H26N4O/c1-18(28)27-13-8-20-4-2-3-5-22(20)23(27)9-14-26(15-10-23)12-7-19-6-11-25-21(16-19)17-24/h2-6,11,16H,7-10,12-15H2,1H3
InChIKeyFRVNUDXJINYENN-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.89
Rot. Bonds3

About 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile

4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile (PubChem CID 121359805) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile
PubChem CID121359805
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCc2ccccc2C12CCN(CCc1ccnc(C#N)c1)CC2
InChIInChI=1S/C23H26N4O/c1-18(28)27-13-8-20-4-2-3-5-22(20)23(27)9-14-26(15-10-23)12-7-19-6-11-25-21(16-19)17-24/h2-6,11,16H,7-10,12-15H2,1H3
InChIKeyFRVNUDXJINYENN-UHFFFAOYSA-N
XLogP2.89
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-acetyl-2-[4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-2-pyridinyl]acetamide
CID 121350945
2-hydroxy-1-[1'-(2-phenylethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]ethanone
CID 121350884
2-methoxy-1-[1'-(2-phenylethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]ethanone
CID 121359978
tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate
CID 121359639
1'-(2-pyridin-4-ylethyl)-2-(2,2,2-trifluoroethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]
CID 121359940
4-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carbonitrile
CID 63885388
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
4-[(4-tert-butyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 58394785
1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone
CID 121359829
4-(3-azaspiro[5.5]undecan-3-ylmethyl)pyridine-2-carbonitrile
CID 63886161
4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile
CID 63881394

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile (CID 121359805) is 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile is CC(=O)N1CCc2ccccc2C12CCN(CCc1ccnc(C#N)c1)CC2.
What is the InChIKey of 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile?
The InChIKey is FRVNUDXJINYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-18(28)27-13-8-20-4-2-3-5-22(20)23(27)9-14-26(15-10-23)12-7-19-6-11-25-21(16-19)17-24/h2-6,11,16H,7-10,12-15H2,1H3.
What are the key properties of 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile?
4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 121359805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).