5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one

C20H20N4O4 — CID 146419835

IUPAC5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3cnc4c(c3)OCCO4)cc2)o1
InChIInChI=1S/C20H20N4O4/c25-20-23-22-18(28-20)14-5-3-13(4-6-14)12-24-7-1-2-16(24)15-10-17-19(21-11-15)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,25)/t16-/m0/s1
InChIKeyPDWYJMWTENMQAU-INIZCTEOSA-N
MW380.40 g/mol
LogP2.53
Rot. Bonds4

About 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146419835) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146419835
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3cnc4c(c3)OCCO4)cc2)o1
InChIInChI=1S/C20H20N4O4/c25-20-23-22-18(28-20)14-5-3-13(4-6-14)12-24-7-1-2-16(24)15-10-17-19(21-11-15)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,25)/t16-/m0/s1
InChIKeyPDWYJMWTENMQAU-INIZCTEOSA-N
XLogP2.53
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 146419835) is 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(CN3CCC[C@H]3c3cnc4c(c3)OCCO4)cc2)o1.
What is the InChIKey of 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PDWYJMWTENMQAU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20-23-22-18(28-20)14-5-3-13(4-6-14)12-24-7-1-2-16(24)15-10-17-19(21-11-15)27-9-8-26-17/h3-6,10-11,16H,1-2,7-9,12H2,(H,23,25)/t16-/m0/s1.
What are the key properties of 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 380.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146419835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).