4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one

C20H25N5O2 — CID 118928620

IUPAC4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCOc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cn1
InChIInChI=1S/C20H25N5O2/c1-13(18(24(2)3)14-10-11-17(27-5)21-12-14)22-19-15-8-6-7-9-16(15)20(26)25(4)23-19/h6-13,18H,1-5H3,(H,22,23)/t13-,18+/m0/s1
InChIKeyQMFNQKCXJDXABB-SCLBCKFNSA-N
MW367.45 g/mol
LogP2.44
Rot. Bonds6

About 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one

4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one (PubChem CID 118928620) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one
PubChem CID118928620
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESCOc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cn1
InChIInChI=1S/C20H25N5O2/c1-13(18(24(2)3)14-10-11-17(27-5)21-12-14)22-19-15-8-6-7-9-16(15)20(26)25(4)23-19/h6-13,18H,1-5H3,(H,22,23)/t13-,18+/m0/s1
InChIKeyQMFNQKCXJDXABB-SCLBCKFNSA-N
XLogP2.44
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one (CID 118928620) is 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one is COc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cn1.
What is the InChIKey of 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is QMFNQKCXJDXABB-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(18(24(2)3)14-10-11-17(27-5)21-12-14)22-19-15-8-6-7-9-16(15)20(26)25(4)23-19/h6-13,18H,1-5H3,(H,22,23)/t13-,18+/m0/s1.
What are the key properties of 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one?
4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-1-(dimethylamino)-1-(6-methoxy-3-pyridinyl)propan-2-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 118928620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).