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

C26H29N3O2 — CID 130441259

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
SMILESCc1ccc(Cc2cc3c(c4ccccc24)CN(C)N([C@H]2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H29N3O2/c1-17-11-12-18(15-27-17)13-19-14-22-23(21-8-4-3-7-20(19)21)16-28(2)29(26(22)31)24-9-5-6-10-25(24)30/h3-4,7-8,11-12,14-15,24-25,30H,5-6,9-10,13,16H2,1-2H3/t24-,25-/m0/s1
InChIKeyUSJHHQMFCVQNIW-DQEYMECFSA-N
MW415.54 g/mol
LogP4.24
Rot. Bonds3

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

3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one (PubChem CID 130441259) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
PubChem CID130441259
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
SMILESCc1ccc(Cc2cc3c(c4ccccc24)CN(C)N([C@H]2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H29N3O2/c1-17-11-12-18(15-27-17)13-19-14-22-23(21-8-4-3-7-20(19)21)16-28(2)29(26(22)31)24-9-5-6-10-25(24)30/h3-4,7-8,11-12,14-15,24-25,30H,5-6,9-10,13,16H2,1-2H3/t24-,25-/m0/s1
InChIKeyUSJHHQMFCVQNIW-DQEYMECFSA-N
XLogP4.24
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
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-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
CID 159851293
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
CID 91036375
3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229773
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 54763442
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
CID 130441302
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one (CID 130441259) is 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one is Cc1ccc(Cc2cc3c(c4ccccc24)CN(C)N([C@H]2CCCC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one?
The InChIKey is USJHHQMFCVQNIW-DQEYMECFSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-17-11-12-18(15-27-17)13-19-14-22-23(21-8-4-3-7-20(19)21)16-28(2)29(26(22)31)24-9-5-6-10-25(24)30/h3-4,7-8,11-12,14-15,24-25,30H,5-6,9-10,13,16H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one is sourced from PubChem (CID 130441259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).