4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide

C23H29ClN4O5S — CID 123783658

IUPAC4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide
SMILESCOc1ncc(N2CCOc3cnc(OC4CCN(CC5CCS(=O)(=O)CC5)C4)cc32)cc1Cl
InChIInChI=1S/C23H29ClN4O5S/c1-31-23-19(24)10-17(12-26-23)28-6-7-32-21-13-25-22(11-20(21)28)33-18-2-5-27(15-18)14-16-3-8-34(29,30)9-4-16/h10-13,16,18H,2-9,14-15H2,1H3
InChIKeyYQLCCESCOHZQJD-UHFFFAOYSA-N
MW509.03 g/mol
LogP2.95
Rot. Bonds6

About 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide

4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 123783658) has the molecular formula C23H29ClN4O5S and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide
PubChem CID123783658
Molecular FormulaC23H29ClN4O5S
Molecular Weight509.03 g/mol
Exact Mass508.15
IUPAC Name4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide
SMILESCOc1ncc(N2CCOc3cnc(OC4CCN(CC5CCS(=O)(=O)CC5)C4)cc32)cc1Cl
InChIInChI=1S/C23H29ClN4O5S/c1-31-23-19(24)10-17(12-26-23)28-6-7-32-21-13-25-22(11-20(21)28)33-18-2-5-27(15-18)14-16-3-8-34(29,30)9-4-16/h10-13,16,18H,2-9,14-15H2,1H3
InChIKeyYQLCCESCOHZQJD-UHFFFAOYSA-N
XLogP2.95
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide (CID 123783658) is 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide is COc1ncc(N2CCOc3cnc(OC4CCN(CC5CCS(=O)(=O)CC5)C4)cc32)cc1Cl.
What is the InChIKey of 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is YQLCCESCOHZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5S/c1-31-23-19(24)10-17(12-26-23)28-6-7-32-21-13-25-22(11-20(21)28)33-18-2-5-27(15-18)14-16-3-8-34(29,30)9-4-16/h10-13,16,18H,2-9,14-15H2,1H3.
What are the key properties of 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide?
4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide has a molecular weight of 509.03 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(5-chloro-6-methoxy-3-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 123783658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).