2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile

C16H17N3O — CID 62653943

IUPAC2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCC(C=O)CC2)cn2ccccc12
InChIInChI=1S/C16H17N3O/c17-9-15-14(11-19-6-2-1-3-16(15)19)10-18-7-4-13(12-20)5-8-18/h1-3,6,11-13H,4-5,7-8,10H2
InChIKeyDPSYGWJUBVTEIJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.22
Rot. Bonds3

About 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile

2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile (PubChem CID 62653943) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
PubChem CID62653943
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCC(C=O)CC2)cn2ccccc12
InChIInChI=1S/C16H17N3O/c17-9-15-14(11-19-6-2-1-3-16(15)19)10-18-7-4-13(12-20)5-8-18/h1-3,6,11-13H,4-5,7-8,10H2
InChIKeyDPSYGWJUBVTEIJ-UHFFFAOYSA-N
XLogP2.22
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364
2-[(4-amino-3-methylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 79867743
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
2-[4-[(1-cyanoindolizin-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 134045205
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)indolizine-1-carbonitrile
CID 71899945
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24674723
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17472695
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 18133538
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 16582156

Frequently Asked Questions

What is the IUPAC name of 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile (CID 62653943) is 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile is N#Cc1c(CN2CCC(C=O)CC2)cn2ccccc12.
What is the InChIKey of 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile?
The InChIKey is DPSYGWJUBVTEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-9-15-14(11-19-6-2-1-3-16(15)19)10-18-7-4-13(12-20)5-8-18/h1-3,6,11-13H,4-5,7-8,10H2.
What are the key properties of 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile?
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 62653943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).