3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one

C25H25N3O3 — CID 130441302

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ncc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O3/c1-31-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27-28(25(20)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
InChIKeyUSSWHGVGJKZXKL-GOTSBHOMSA-N
MW415.49 g/mol
LogP4.02
Rot. Bonds4

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one (PubChem CID 130441302) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
PubChem CID130441302
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
SMILESCOc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ncc3c3ccccc23)cn1
InChIInChI=1S/C25H25N3O3/c1-31-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27-28(25(20)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
InChIKeyUSSWHGVGJKZXKL-GOTSBHOMSA-N
XLogP4.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-hydroxycyclohexyl)-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzo[f]phthalazin-4-one
CID 130431355
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 70232676
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
trans-(1R,2R)-2-[6-[(6-methyl-3-pyridinyl)methyl]-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
CID 90718783
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-[1-(2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208262
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one (CID 130441302) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one is COc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)ncc3c3ccccc23)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one?
The InChIKey is USSWHGVGJKZXKL-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27-28(25(20)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one has a molecular weight of 415.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one is sourced from PubChem (CID 130441302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).