N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide

C23H28N4O4 — CID 71735573

IUPACN-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C23H28N4O4/c1-17(28)24-10-8-22(29)27-13-11-26(12-14-27)15-18-4-6-19(7-5-18)21-16-30-20-3-2-9-25-23(20)31-21/h2-7,9,21H,8,10-16H2,1H3,(H,24,28)/t21-/m1/s1
InChIKeyOSQLJPYGCWCRRJ-OAQYLSRUSA-N
MW424.50 g/mol
LogP1.76
Rot. Bonds6

About N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide

N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide (PubChem CID 71735573) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
PubChem CID71735573
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C23H28N4O4/c1-17(28)24-10-8-22(29)27-13-11-26(12-14-27)15-18-4-6-19(7-5-18)21-16-30-20-3-2-9-25-23(20)31-21/h2-7,9,21H,8,10-16H2,1H3,(H,24,28)/t21-/m1/s1
InChIKeyOSQLJPYGCWCRRJ-OAQYLSRUSA-N
XLogP1.76
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide (CID 71735573) is N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.
What is the InChIKey of N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
The InChIKey is OSQLJPYGCWCRRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17(28)24-10-8-22(29)27-13-11-26(12-14-27)15-18-4-6-19(7-5-18)21-16-30-20-3-2-9-25-23(20)31-21/h2-7,9,21H,8,10-16H2,1H3,(H,24,28)/t21-/m1/s1.
What are the key properties of N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide?
N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 71735573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).