[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

C20H33N3OS — CID 74237404

IUPAC[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCSCCCN1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1
InChIInChI=1S/C20H33N3OS/c1-25-13-3-9-22-10-5-20(19(16-22)17-24)6-11-23(12-7-20)15-18-4-2-8-21-14-18/h2,4,8,14,19,24H,3,5-7,9-13,15-17H2,1H3
InChIKeyKEKJKXZQKHFLGU-UHFFFAOYSA-N
MW363.57 g/mol
LogP2.73
Rot. Bonds7

About [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (PubChem CID 74237404) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.

Molecular Properties

Compound Name[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
PubChem CID74237404
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCSCCCN1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1
InChIInChI=1S/C20H33N3OS/c1-25-13-3-9-22-10-5-20(19(16-22)17-24)6-11-23(12-7-20)15-18-4-2-8-21-14-18/h2,4,8,14,19,24H,3,5-7,9-13,15-17H2,1H3
InChIKeyKEKJKXZQKHFLGU-UHFFFAOYSA-N
XLogP2.73
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[8-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921973
4-(methoxymethyl)-2,8-bis(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131678234
4-(methoxymethyl)-2-methyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 91910522
[3,3-dimethyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
CID 117024926
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
1,4-dimethylpiperazine;1,3-dimethylpyrrolidine;1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 167693775
(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133131815
3-[[5-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]benzonitrile
CID 74244746
1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
CID 72880211
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The IUPAC name of [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (CID 74237404) is [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.
What is the SMILES notation for [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The canonical SMILES for [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is CSCCCN1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1.
What is the InChIKey of [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The InChIKey is KEKJKXZQKHFLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-25-13-3-9-22-10-5-20(19(16-22)17-24)6-11-23(12-7-20)15-18-4-2-8-21-14-18/h2,4,8,14,19,24H,3,5-7,9-13,15-17H2,1H3.
What are the key properties of [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
[3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol has a molecular weight of 363.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylsulfanylpropyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is sourced from PubChem (CID 74237404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).