[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C20H21ClN2O4 — CID 123729634

IUPAC[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3cc(C)c(=O)[nH]n3)c2)O1
InChIInChI=1S/C20H21ClN2O4/c1-12-8-16(22-23-20(12)25)10-15-9-14(6-7-18(15)21)19-5-3-4-17(27-19)11-26-13(2)24/h3-4,6-9,17,19H,5,10-11H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyFNXMPOGIOOXSOX-HKUYNNGSSA-N
MW388.85 g/mol
LogP3.27
Rot. Bonds5

About [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 123729634) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID123729634
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3cc(C)c(=O)[nH]n3)c2)O1
InChIInChI=1S/C20H21ClN2O4/c1-12-8-16(22-23-20(12)25)10-15-9-14(6-7-18(15)21)19-5-3-4-17(27-19)11-26-13(2)24/h3-4,6-9,17,19H,5,10-11H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyFNXMPOGIOOXSOX-HKUYNNGSSA-N
XLogP3.27
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 123729634) is [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3cc(C)c(=O)[nH]n3)c2)O1.
What is the InChIKey of [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is FNXMPOGIOOXSOX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-8-16(22-23-20(12)25)10-15-9-14(6-7-18(15)21)19-5-3-4-17(27-19)11-26-13(2)24/h3-4,6-9,17,19H,5,10-11H2,1-2H3,(H,23,25)/t17-,19-/m0/s1.
What are the key properties of [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 388.85 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 123729634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).