tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate

C25H32N4O6S — CID 159723628

IUPACtert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate
SMILESCn1cc(-c2ccncc2CC(=O)OC(C)(C)C)c2oc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIInChI=1S/C25H32N4O6S/c1-25(2,3)35-22(30)12-17-14-26-7-6-19(17)21-16-27(4)24(31)20-13-18(34-23(20)21)15-28-8-10-29(11-9-28)36(5,32)33/h6-7,13-14,16H,8-12,15H2,1-5H3
InChIKeyNAIYICXQWSOCMO-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate

tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate (PubChem CID 159723628) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate
PubChem CID159723628
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Nametert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate
SMILESCn1cc(-c2ccncc2CC(=O)OC(C)(C)C)c2oc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIInChI=1S/C25H32N4O6S/c1-25(2,3)35-22(30)12-17-14-26-7-6-19(17)21-16-27(4)24(31)20-13-18(34-23(20)21)15-28-8-10-29(11-9-28)36(5,32)33/h6-7,13-14,16H,8-12,15H2,1-5H3
InChIKeyNAIYICXQWSOCMO-UHFFFAOYSA-N
XLogP2.15
TPSA114.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate (CID 159723628) is tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate is Cn1cc(-c2ccncc2CC(=O)OC(C)(C)C)c2oc(CN3CCN(S(C)(=O)=O)CC3)cc2c1=O.
What is the InChIKey of tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate?
The InChIKey is NAIYICXQWSOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-25(2,3)35-22(30)12-17-14-26-7-6-19(17)21-16-27(4)24(31)20-13-18(34-23(20)21)15-28-8-10-29(11-9-28)36(5,32)33/h6-7,13-14,16H,8-12,15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate?
tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate has a molecular weight of 516.62 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxofuro[3,2-c]pyridin-7-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 159723628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).