[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate

C25H27ClN4O4 — CID 168963431

IUPAC[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C)c2ccc(-n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C25H27ClN4O4/c1-17(31)34-22-11-9-20(10-12-22)29(2)19-5-7-21(8-6-19)30-25(32)24(26)23(15-28-30)27-14-18-4-3-13-33-16-18/h5-12,15,18,27H,3-4,13-14,16H2,1-2H3/t18-/m0/s1
InChIKeyTYGXNFWKGVQPQA-SFHVURJKSA-N
MW482.97 g/mol
LogP4.42
Rot. Bonds7

About [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate

[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate (PubChem CID 168963431) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
PubChem CID168963431
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C)c2ccc(-n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C25H27ClN4O4/c1-17(31)34-22-11-9-20(10-12-22)29(2)19-5-7-21(8-6-19)30-25(32)24(26)23(15-28-30)27-14-18-4-3-13-33-16-18/h5-12,15,18,27H,3-4,13-14,16H2,1-2H3/t18-/m0/s1
InChIKeyTYGXNFWKGVQPQA-SFHVURJKSA-N
XLogP4.42
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963669
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate?
The IUPAC name of [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate (CID 168963431) is [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate.
What is the SMILES notation for [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate?
The canonical SMILES for [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate is CC(=O)Oc1ccc(N(C)c2ccc(-n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)cc2)cc1.
What is the InChIKey of [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate?
The InChIKey is TYGXNFWKGVQPQA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-17(31)34-22-11-9-20(10-12-22)29(2)19-5-7-21(8-6-19)30-25(32)24(26)23(15-28-30)27-14-18-4-3-13-33-16-18/h5-12,15,18,27H,3-4,13-14,16H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate?
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate has a molecular weight of 482.97 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate is sourced from PubChem (CID 168963431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).