3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C17H31N3O3S — CID 134077053

IUPAC3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(S(C)(=O)=O)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C17H31N3O3S/c1-14(2)11-19-12-16(5-9-20(10-6-16)24(4,22)23)17(13-19)7-8-18(3)15(17)21/h14H,5-13H2,1-4H3
InChIKeyBMXUMKLCVGNORX-UHFFFAOYSA-N
MW357.52 g/mol
LogP0.85
Rot. Bonds3

About 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134077053) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134077053
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(S(C)(=O)=O)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C17H31N3O3S/c1-14(2)11-19-12-16(5-9-20(10-6-16)24(4,22)23)17(13-19)7-8-18(3)15(17)21/h14H,5-13H2,1-4H3
InChIKeyBMXUMKLCVGNORX-UHFFFAOYSA-N
XLogP0.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-13-(2-methylpropyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155877552
9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155858007
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
9-[(3-methoxyphenyl)methyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155875364
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155879510
3-methyl-13-(2-methylpropyl)-9-(2-thiophen-3-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131638352
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97415773

Frequently Asked Questions

What is the IUPAC name of 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134077053) is 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CC(C)CN1CC2(CCN(S(C)(=O)=O)CC2)C2(CCN(C)C2=O)C1.
What is the InChIKey of 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is BMXUMKLCVGNORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-14(2)11-19-12-16(5-9-20(10-6-16)24(4,22)23)17(13-19)7-8-18(3)15(17)21/h14H,5-13H2,1-4H3.
What are the key properties of 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 357.52 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134077053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).