amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate

C23H24N6O3S — CID 143915367

IUPACamino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate
SMILESCS(=O)Nc1cc(-c2ccc3nccc(N4CC=C(/N=C(\ON)C5CC5)C4)c3c2)c[nH]c1=O
InChIInChI=1S/C23H24N6O3S/c1-33(31)28-20-11-16(12-26-22(20)30)15-4-5-19-18(10-15)21(6-8-25-19)29-9-7-17(13-29)27-23(32-24)14-2-3-14/h4-8,10-12,14,28H,2-3,9,13,24H2,1H3,(H,26,30)/b27-23-
InChIKeyNHPAUKLHBWRYMZ-VYIQYICTSA-N
MW464.55 g/mol
LogP2.70
Rot. Bonds6

About amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate

amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate (PubChem CID 143915367) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate.

Molecular Properties

Compound Nameamino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate
PubChem CID143915367
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Nameamino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate
SMILESCS(=O)Nc1cc(-c2ccc3nccc(N4CC=C(/N=C(\ON)C5CC5)C4)c3c2)c[nH]c1=O
InChIInChI=1S/C23H24N6O3S/c1-33(31)28-20-11-16(12-26-22(20)30)15-4-5-19-18(10-15)21(6-8-25-19)29-9-7-17(13-29)27-23(32-24)14-2-3-14/h4-8,10-12,14,28H,2-3,9,13,24H2,1H3,(H,26,30)/b27-23-
InChIKeyNHPAUKLHBWRYMZ-VYIQYICTSA-N
XLogP2.70
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate?
The IUPAC name of amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate (CID 143915367) is amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate.
What is the SMILES notation for amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate?
The canonical SMILES for amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate is CS(=O)Nc1cc(-c2ccc3nccc(N4CC=C(/N=C(\ON)C5CC5)C4)c3c2)c[nH]c1=O.
What is the InChIKey of amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate?
The InChIKey is NHPAUKLHBWRYMZ-VYIQYICTSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-33(31)28-20-11-16(12-26-22(20)30)15-4-5-19-18(10-15)21(6-8-25-19)29-9-7-17(13-29)27-23(32-24)14-2-3-14/h4-8,10-12,14,28H,2-3,9,13,24H2,1H3,(H,26,30)/b27-23-.
What are the key properties of amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate?
amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate has a molecular weight of 464.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[1-[6-[5-(methanesulfinamido)-6-oxo-1H-pyridin-3-yl]quinolin-4-yl]-2,5-dihydropyrrol-3-yl]cyclopropanecarboximidate is sourced from PubChem (CID 143915367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).