5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde

C29H45FN4OS — CID 169258032

IUPAC5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
SMILESCc1cc(F)c(N2CCC3(CCC(CN4CCC(SN5CCC(N)CC5)CC4)CC3)CC2)cc1C=O
InChIInChI=1S/C29H45FN4OS/c1-22-18-27(30)28(19-24(22)21-35)33-16-10-29(11-17-33)8-2-23(3-9-29)20-32-12-6-26(7-13-32)36-34-14-4-25(31)5-15-34/h18-19,21,23,25-26H,2-17,20,31H2,1H3
InChIKeyQCHZXOBERNBAOW-UHFFFAOYSA-N
MW516.77 g/mol
LogP5.26
Rot. Bonds6

About 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde

5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde (PubChem CID 169258032) has the molecular formula C29H45FN4OS and a molecular weight of 516.77 g/mol. Its IUPAC name is 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
PubChem CID169258032
Molecular FormulaC29H45FN4OS
Molecular Weight516.77 g/mol
Exact Mass516.33
IUPAC Name5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
SMILESCc1cc(F)c(N2CCC3(CCC(CN4CCC(SN5CCC(N)CC5)CC4)CC3)CC2)cc1C=O
InChIInChI=1S/C29H45FN4OS/c1-22-18-27(30)28(19-24(22)21-35)33-16-10-29(11-17-33)8-2-23(3-9-29)20-32-12-6-26(7-13-32)36-34-14-4-25(31)5-15-34/h18-19,21,23,25-26H,2-17,20,31H2,1H3
InChIKeyQCHZXOBERNBAOW-UHFFFAOYSA-N
XLogP5.26
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 974356
2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
CID 144606656
5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde
CID 169257994
5-[4-[4-(4-aminopiperidin-1-yl)sulfanylpiperidine-1-carbonyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N'-(5-oxopentanoyl)benzohydrazide
CID 169258009
2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
CID 139379237
N-[[4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formylbenzoyl]-methylamino]formamide
CID 169257924
4-[(4-aminopiperidin-1-yl)methyl]-5-methylthiophene-2-carbaldehyde
CID 96592753
4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 177190852
1-(4-ethoxy-2-fluorophenyl)piperidin-4-amine
CID 65202408
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
N-[1-(ethenylamino)-1-oxopentan-2-yl]-4-fluoro-5-[3-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-1-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]-2-formyl-N-methylbenzamide
CID 169257851
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde?
The IUPAC name of 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde (CID 169258032) is 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde.
What is the SMILES notation for 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde?
The canonical SMILES for 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde is Cc1cc(F)c(N2CCC3(CCC(CN4CCC(SN5CCC(N)CC5)CC4)CC3)CC2)cc1C=O.
What is the InChIKey of 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde?
The InChIKey is QCHZXOBERNBAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN4OS/c1-22-18-27(30)28(19-24(22)21-35)33-16-10-29(11-17-33)8-2-23(3-9-29)20-32-12-6-26(7-13-32)36-34-14-4-25(31)5-15-34/h18-19,21,23,25-26H,2-17,20,31H2,1H3.
What are the key properties of 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde?
5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde has a molecular weight of 516.77 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde is sourced from PubChem (CID 169258032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).