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

C20H30N4O3S — CID 97385128

IUPAC(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(S(C)(=O)=O)CC3)C1=O
InChIInChI=1S/C20H30N4O3S/c1-3-23-10-8-20(18(23)25)16-22(14-17-5-4-9-21-13-17)15-19(20)6-11-24(12-7-19)28(2,26)27/h4-5,9,13H,3,6-8,10-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyRJWZCSZFRPXKJN-FQEVSTJZSA-N
MW406.55 g/mol
LogP1.18
Rot. Bonds4

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

(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97385128) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97385128
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(S(C)(=O)=O)CC3)C1=O
InChIInChI=1S/C20H30N4O3S/c1-3-23-10-8-20(18(23)25)16-22(14-17-5-4-9-21-13-17)15-19(20)6-11-24(12-7-19)28(2,26)27/h4-5,9,13H,3,6-8,10-12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyRJWZCSZFRPXKJN-FQEVSTJZSA-N
XLogP1.18
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360499
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
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
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(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-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
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
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897491

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97385128) is (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(S(C)(=O)=O)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is RJWZCSZFRPXKJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-3-23-10-8-20(18(23)25)16-22(14-17-5-4-9-21-13-17)15-19(20)6-11-24(12-7-19)28(2,26)27/h4-5,9,13H,3,6-8,10-12,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 406.55 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97385128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).