3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C20H28N4O4S — CID 131644170

IUPAC3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cccnc2)CC3)C1=O
InChIInChI=1S/C20H28N4O4S/c1-3-22-12-8-20(18(22)26)15-24(29(2,27)28)14-19(20)6-10-23(11-7-19)17(25)16-5-4-9-21-13-16/h4-5,9,13H,3,6-8,10-12,14-15H2,1-2H3
InChIKeySRJZYQNMGIQVPM-UHFFFAOYSA-N
MW420.54 g/mol
LogP0.82
Rot. Bonds3

About 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131644170) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131644170
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cccnc2)CC3)C1=O
InChIInChI=1S/C20H28N4O4S/c1-3-22-12-8-20(18(22)26)15-24(29(2,27)28)14-19(20)6-10-23(11-7-19)17(25)16-5-4-9-21-13-16/h4-5,9,13H,3,6-8,10-12,14-15H2,1-2H3
InChIKeySRJZYQNMGIQVPM-UHFFFAOYSA-N
XLogP0.82
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439611
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131644170) is 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cccnc2)CC3)C1=O.
What is the InChIKey of 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is SRJZYQNMGIQVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-22-12-8-20(18(22)26)15-24(29(2,27)28)14-19(20)6-10-23(11-7-19)17(25)16-5-4-9-21-13-16/h4-5,9,13H,3,6-8,10-12,14-15H2,1-2H3.
What are the key properties of 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 420.54 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131644170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).