N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine

About N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine

N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine (PubChem CID 163129247) has the molecular formula C22H24N3O5- and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound Name	N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
PubChem CID	163129247
Molecular Formula	C22H24N3O5-
Molecular Weight	410.45 g/mol
Exact Mass	410.17
IUPAC Name	N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
SMILES	COc1c2c(cc3c1[C@@H](C#CCNc1cc(N([O-])O)ccc1C)N(C)CC3)OCO2
InChI	InChI=1S/C22H24N3O5/c1-14-6-7-16(25(26)27)12-17(14)23-9-4-5-18-20-15(8-10-24(18)2)11-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23,26H,8-10,13H2,1-3H3/q-1/t18-/m1/s1
InChIKey	LLJWNPKTVRGTSD-GOSISDBHSA-N
XLogP	3.07
TPSA	89.49 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine?

The IUPAC name of N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine (CID 163129247) is N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine.

What is the SMILES notation for N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine?

The canonical SMILES for N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine is COc1c2c(cc3c1[C@@H](C#CCNc1cc(N([O-])O)ccc1C)N(C)CC3)OCO2.

What is the InChIKey of N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine?

The InChIKey is LLJWNPKTVRGTSD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N3O5/c1-14-6-7-16(25(26)27)12-17(14)23-9-4-5-18-20-15(8-10-24(18)2)11-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23,26H,8-10,13H2,1-3H3/q-1/t18-/m1/s1.

What are the key properties of N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine?

N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine has a molecular weight of 410.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163129247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).