1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one

About 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one (PubChem CID 59397978) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one.

Molecular Properties

Compound Name	1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one
PubChem CID	59397978
Molecular Formula	C24H26N6O3
Molecular Weight	446.51 g/mol
Exact Mass	446.21
IUPAC Name	1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one
SMILES	[C-]#[N+]c1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChI	InChI=1S/C24H26N6O3/c1-25-18-2-3-20-21(12-18)30(24(31)16-28-20)9-8-29-6-4-17(5-7-29)26-14-19-13-22-23(15-27-19)33-11-10-32-22/h2-3,12-13,15-17,26H,4-11,14H2
InChIKey	RPWDQQJJKNAQJX-UHFFFAOYSA-N
XLogP	2.37
TPSA	85.87 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one?

The IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one (CID 59397978) is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one.

What is the SMILES notation for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one?

The canonical SMILES for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one is [C-]#[N+]c1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.

What is the InChIKey of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one?

The InChIKey is RPWDQQJJKNAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-25-18-2-3-20-21(12-18)30(24(31)16-28-20)9-8-29-6-4-17(5-7-29)26-14-19-13-22-23(15-27-19)33-11-10-32-22/h2-3,12-13,15-17,26H,4-11,14H2.

What are the key properties of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one?

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one has a molecular weight of 446.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one is sourced from PubChem (CID 59397978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).