(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H30N4O3S — CID 93145941

IUPAC(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H30N4O3S/c1-4-16(2)15-26-21(27)17(3)24-22(26)10-13-25(14-11-22)30(28,29)19-9-5-7-18-8-6-12-23-20(18)19/h5-9,12,16-17,24H,4,10-11,13-15H2,1-3H3/t16-,17-/m0/s1
InChIKeySTBPXBFDRJURCT-IRXDYDNUSA-N
MW430.57 g/mol
LogP2.58
Rot. Bonds5

About (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145941) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145941
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C22H30N4O3S/c1-4-16(2)15-26-21(27)17(3)24-22(26)10-13-25(14-11-22)30(28,29)19-9-5-7-18-8-6-12-23-20(18)19/h5-9,12,16-17,24H,4,10-11,13-15H2,1-3H3/t16-,17-/m0/s1
InChIKeySTBPXBFDRJURCT-IRXDYDNUSA-N
XLogP2.58
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Related Compounds

(2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145266
(2S)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145268
2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 83280048
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)ethanamine
CID 119974617
(2R)-2-[(2R)-butan-2-yl]-8-(3-chlorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 98626253
8-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylquinoline
CID 20930309
(3-methyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 120777285
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
8-piperidin-1-ylsulfonylquinoline
CID 768759
N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145941) is (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)CN1C(=O)[C@H](C)NC12CCN(S(=O)(=O)c1cccc3cccnc13)CC2.
What is the InChIKey of (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is STBPXBFDRJURCT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-16(2)15-26-21(27)17(3)24-22(26)10-13-25(14-11-22)30(28,29)19-9-5-7-18-8-6-12-23-20(18)19/h5-9,12,16-17,24H,4,10-11,13-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 430.57 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2S)-2-methylbutyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).