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N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H23N5O3 — CID 122354695

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C23H23N5O3/c29-23(21-15-30-19-5-1-2-6-20(19)31-21)26-17-9-7-16(8-10-17)25-22-13-18(14-24-27-22)28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15H2,(H,25,27)(H,26,29)
InChIKeyWPTRBRQGYGTORD-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.60
Rot. Bonds5

About N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122354695) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122354695
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)C1COc2ccccc2O1
InChIInChI=1S/C23H23N5O3/c29-23(21-15-30-19-5-1-2-6-20(19)31-21)26-17-9-7-16(8-10-17)25-22-13-18(14-24-27-22)28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15H2,(H,25,27)(H,26,29)
InChIKeyWPTRBRQGYGTORD-UHFFFAOYSA-N
XLogP3.60
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122354695) is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WPTRBRQGYGTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(21-15-30-19-5-1-2-6-20(19)31-21)26-17-9-7-16(8-10-17)25-22-13-18(14-24-27-22)28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15H2,(H,25,27)(H,26,29).
What are the key properties of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122354695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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