8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one

C22H27N5O2 — CID 145029213

IUPAC8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
SMILESCCC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-6-18(28)15-9-11-16(12-10-15)20(26(3)4)14(2)24-21-19-17(8-7-13-23-19)22(29)27(5)25-21/h7-14,20H,6H2,1-5H3,(H,24,25)/t14-,20+/m0/s1
InChIKeySECAXDKBZVUTDK-VBKZILBWSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds7

About 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one

8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one (PubChem CID 145029213) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
PubChem CID145029213
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
SMILESCCC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-6-18(28)15-9-11-16(12-10-15)20(26(3)4)14(2)24-21-19-17(8-7-13-23-19)22(29)27(5)25-21/h7-14,20H,6H2,1-5H3,(H,24,25)/t14-,20+/m0/s1
InChIKeySECAXDKBZVUTDK-VBKZILBWSA-N
XLogP3.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one with MolForge

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Related Compounds

benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate
CID 118928612
4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one
CID 118928730
4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
CID 118928690
8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane
CID 158895013
8-(hexan-3-ylamino)-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029081
benzene;8-[1-(dimethylamino)propan-2-ylamino]-6-methylpyrido[2,3-d]pyridazin-5-one;ethane;prop-1-ene
CID 145029065
8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
CID 161304956
buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029079
6-methyl-8-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 145029121
8-[[(2S)-2-(dimethylamino)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029315
4-[[(2S)-2-(dimethylamino)butyl]amino]-2-methylphthalazin-1-one
CID 118928732
4-[[(2R)-2-(dimethylamino)butyl]amino]-2-methylphthalazin-1-one
CID 118928686

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one (CID 145029213) is 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one is CCC(=O)c1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3cccnc23)N(C)C)cc1.
What is the InChIKey of 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The InChIKey is SECAXDKBZVUTDK-VBKZILBWSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-18(28)15-9-11-16(12-10-15)20(26(3)4)14(2)24-21-19-17(8-7-13-23-19)22(29)27(5)25-21/h7-14,20H,6H2,1-5H3,(H,24,25)/t14-,20+/m0/s1.
What are the key properties of 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one has a molecular weight of 393.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 145029213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).