3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

C18H29N3O2S — CID 155990513

IUPAC3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCc1cccnc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2
InChIInChI=1S/C18H29N3O2S/c1-15-6-5-9-19-16(15)12-20-10-7-18(8-11-20)13-17(2,3)21(14-18)24(4,22)23/h5-6,9H,7-8,10-14H2,1-4H3
InChIKeyCMJUTAVEKOMSCW-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.42
Rot. Bonds3

About 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (PubChem CID 155990513) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
PubChem CID155990513
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCc1cccnc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2
InChIInChI=1S/C18H29N3O2S/c1-15-6-5-9-19-16(15)12-20-10-7-18(8-11-20)13-17(2,3)21(14-18)24(4,22)23/h5-6,9H,7-8,10-14H2,1-4H3
InChIKeyCMJUTAVEKOMSCW-UHFFFAOYSA-N
XLogP2.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (CID 155990513) is 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is Cc1cccnc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The InChIKey is CMJUTAVEKOMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15-6-5-9-19-16(15)12-20-10-7-18(8-11-20)13-17(2,3)21(14-18)24(4,22)23/h5-6,9H,7-8,10-14H2,1-4H3.
What are the key properties of 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane has a molecular weight of 351.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 155990513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).