6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane

C22H28N4S — CID 161243207

IUPAC6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane
SMILESCc1cc(CC2CCN(C(C)c3ccc4nccnc4c3)C2)cc(C)n1.S
InChIInChI=1S/C22H26N4.H2S/c1-15-10-19(11-16(2)25-15)12-18-6-9-26(14-18)17(3)20-4-5-21-22(13-20)24-8-7-23-21;/h4-5,7-8,10-11,13,17-18H,6,9,12,14H2,1-3H3;1H2
InChIKeyVAGZNAWOGTWDHP-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.38
Rot. Bonds4

About 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane

6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane (PubChem CID 161243207) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane.

Molecular Properties

Compound Name6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane
PubChem CID161243207
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane
SMILESCc1cc(CC2CCN(C(C)c3ccc4nccnc4c3)C2)cc(C)n1.S
InChIInChI=1S/C22H26N4.H2S/c1-15-10-19(11-16(2)25-15)12-18-6-9-26(14-18)17(3)20-4-5-21-22(13-20)24-8-7-23-21;/h4-5,7-8,10-11,13,17-18H,6,9,12,14H2,1-3H3;1H2
InChIKeyVAGZNAWOGTWDHP-UHFFFAOYSA-N
XLogP4.38
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-1-[1-(6-methoxy-3-pyridinyl)ethyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146287985
6-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2-methyl-1H-imidazo[4,5-b]pyridine
CID 146284930
2-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-1-methylindole
CID 153457562
4-[[(3R)-1-[(1R)-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146283801
7-[(1S)-1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 153376531
4-[[(3R)-1-[1-(5-methoxy-3-pyridinyl)ethyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146287848
6-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 162464302
2-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethyl]-6-methoxy-3-methylpyridine
CID 153376751
4-[[(3S)-1-[1-(6-methoxy-2-pyridinyl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine;sulfane
CID 161445999
4-[[(3R)-1-[1-(5-ethoxy-1-methylpyrazol-3-yl)ethyl]piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 146288313
5-[(1R)-1-[(3R)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-2-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 146285034
4-[[1-[1-(3-ethoxy-1H-pyrazol-5-yl)ethyl]pyrrolidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridine
CID 146288089

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane?
The IUPAC name of 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane (CID 161243207) is 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane.
What is the SMILES notation for 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane?
The canonical SMILES for 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane is Cc1cc(CC2CCN(C(C)c3ccc4nccnc4c3)C2)cc(C)n1.S.
What is the InChIKey of 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane?
The InChIKey is VAGZNAWOGTWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4.H2S/c1-15-10-19(11-16(2)25-15)12-18-6-9-26(14-18)17(3)20-4-5-21-22(13-20)24-8-7-23-21;/h4-5,7-8,10-11,13,17-18H,6,9,12,14H2,1-3H3;1H2.
What are the key properties of 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane?
6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane has a molecular weight of 380.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane is sourced from PubChem (CID 161243207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).