[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid

C29H37FN6O5 — CID 68811543

IUPAC[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(c1cc2c(cn1)OCCO2)N(CC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1N)C(=O)O
InChIInChI=1S/C29H37FN6O5/c1-29(2,3)27(22-13-24-25(14-32-22)41-11-10-40-24)36(28(38)39)17-18-16-34(7-6-20(18)31)8-9-35-23-12-19(30)4-5-21(23)33-15-26(35)37/h4-5,12-15,18,20,27H,6-11,16-17,31H2,1-3H3,(H,38,39)
InChIKeyOWHVIPQHKLWHBO-UHFFFAOYSA-N
MW568.65 g/mol
LogP3.12
Rot. Bonds7

About [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid

[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid (PubChem CID 68811543) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid
PubChem CID68811543
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Name[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(c1cc2c(cn1)OCCO2)N(CC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1N)C(=O)O
InChIInChI=1S/C29H37FN6O5/c1-29(2,3)27(22-13-24-25(14-32-22)41-11-10-40-24)36(28(38)39)17-18-16-34(7-6-20(18)31)8-9-35-23-12-19(30)4-5-21(23)33-15-26(35)37/h4-5,12-15,18,20,27H,6-11,16-17,31H2,1-3H3,(H,38,39)
InChIKeyOWHVIPQHKLWHBO-UHFFFAOYSA-N
XLogP3.12
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid (CID 68811543) is [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(c1cc2c(cn1)OCCO2)N(CC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1N)C(=O)O.
What is the InChIKey of [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid?
The InChIKey is OWHVIPQHKLWHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-29(2,3)27(22-13-24-25(14-32-22)41-11-10-40-24)36(28(38)39)17-18-16-34(7-6-20(18)31)8-9-35-23-12-19(30)4-5-21(23)33-15-26(35)37/h4-5,12-15,18,20,27H,6-11,16-17,31H2,1-3H3,(H,38,39).
What are the key properties of [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid?
[4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid has a molecular weight of 568.65 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-3-yl]methyl-[1-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 68811543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).