2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one

C30H25N5O4 — CID 101341546

IUPAC2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2c(cc1OC)=C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)N[C@H](CO)C=2
InChIInChI=1S/C30H25N5O4/c1-38-25-13-20-12-21(17-36)33-28(24(20)15-26(25)39-2)18-9-11-32-27(14-18)35-30(37)23-8-4-3-7-22(23)29(34-35)19-6-5-10-31-16-19/h3-16,21,33,36H,17H2,1-2H3/t21-/m0/s1
InChIKeyPJPMZCDLMVSDKR-NRFANRHFSA-N
MW519.56 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one

2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (PubChem CID 101341546) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
PubChem CID101341546
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one
SMILESCOc1cc2c(cc1OC)=C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)N[C@H](CO)C=2
InChIInChI=1S/C30H25N5O4/c1-38-25-13-20-12-21(17-36)33-28(24(20)15-26(25)39-2)18-9-11-32-27(14-18)35-30(37)23-8-4-3-7-22(23)29(34-35)19-6-5-10-31-16-19/h3-16,21,33,36H,17H2,1-2H3/t21-/m0/s1
InChIKeyPJPMZCDLMVSDKR-NRFANRHFSA-N
XLogP1.76
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one (CID 101341546) is 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one is COc1cc2c(cc1OC)=C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)N[C@H](CO)C=2.
What is the InChIKey of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is PJPMZCDLMVSDKR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-38-25-13-20-12-21(17-36)33-28(24(20)15-26(25)39-2)18-9-11-32-27(14-18)35-30(37)23-8-4-3-7-22(23)29(34-35)19-6-5-10-31-16-19/h3-16,21,33,36H,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one?
2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 519.56 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-2,3-dihydroisoquinolin-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 101341546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).