(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H32N4O3S — CID 97360516

IUPAC(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(S(=O)(=O)CC)CC3)C1=O
InChIInChI=1S/C21H32N4O3S/c1-3-24-11-9-21(19(24)26)17-23(15-18-6-5-10-22-14-18)16-20(21)7-12-25(13-8-20)29(27,28)4-2/h5-6,10,14H,3-4,7-9,11-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyXXIRJRAFEZCCTA-OAQYLSRUSA-N
MW420.58 g/mol
LogP1.57
Rot. Bonds5

About (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360516) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360516
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(S(=O)(=O)CC)CC3)C1=O
InChIInChI=1S/C21H32N4O3S/c1-3-24-11-9-21(19(24)26)17-23(15-18-6-5-10-22-14-18)16-20(21)7-12-25(13-8-20)29(27,28)4-2/h5-6,10,14H,3-4,7-9,11-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyXXIRJRAFEZCCTA-OAQYLSRUSA-N
XLogP1.57
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360499
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
(5R)-3-ethyl-9-(2-ethylbutanoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439954
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705
9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077063

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360516) is (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(S(=O)(=O)CC)CC3)C1=O.
What is the InChIKey of (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is XXIRJRAFEZCCTA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-3-24-11-9-21(19(24)26)17-23(15-18-6-5-10-22-14-18)16-20(21)7-12-25(13-8-20)29(27,28)4-2/h5-6,10,14H,3-4,7-9,11-13,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 420.58 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).