4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one

C23H30N4O2 — CID 118928690

IUPAC4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCC(C)Oc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C23H30N4O2/c1-15(2)29-18-13-11-17(12-14-18)21(26(4)5)16(3)24-22-19-9-7-8-10-20(19)23(28)27(6)25-22/h7-16,21H,1-6H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyNXELOJVKZKLRRJ-HRAATJIYSA-N
MW394.52 g/mol
LogP3.82
Rot. Bonds7

About 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one

4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one (PubChem CID 118928690) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
PubChem CID118928690
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCC(C)Oc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C23H30N4O2/c1-15(2)29-18-13-11-17(12-14-18)21(26(4)5)16(3)24-22-19-9-7-8-10-20(19)23(28)27(6)25-22/h7-16,21H,1-6H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyNXELOJVKZKLRRJ-HRAATJIYSA-N
XLogP3.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one (CID 118928690) is 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one is CC(C)Oc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cc1.
What is the InChIKey of 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is NXELOJVKZKLRRJ-HRAATJIYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(2)29-18-13-11-17(12-14-18)21(26(4)5)16(3)24-22-19-9-7-8-10-20(19)23(28)27(6)25-22/h7-16,21H,1-6H3,(H,24,25)/t16-,21+/m0/s1.
What are the key properties of 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 118928690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).