2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol

C22H29N3O3 — CID 177071232

IUPAC2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H29N3O3/c1-22(27)12-6-5-9-19(22)23-21-16-8-4-3-7-15(16)20(24-25-21)17-11-10-14(28-2)13-18(17)26/h10-11,13,19,26-27H,3-9,12H2,1-2H3,(H,23,25)/t19-,22-/m1/s1
InChIKeyOLGAYKVCGYYBTR-DENIHFKCSA-N
MW383.49 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol

2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol (PubChem CID 177071232) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol
PubChem CID177071232
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H29N3O3/c1-22(27)12-6-5-9-19(22)23-21-16-8-4-3-7-15(16)20(24-25-21)17-11-10-14(28-2)13-18(17)26/h10-11,13,19,26-27H,3-9,12H2,1-2H3,(H,23,25)/t19-,22-/m1/s1
InChIKeyOLGAYKVCGYYBTR-DENIHFKCSA-N
XLogP3.84
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol?
The IUPAC name of 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol (CID 177071232) is 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol is COc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)c3c2CCCC3)c(O)c1.
What is the InChIKey of 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol?
The InChIKey is OLGAYKVCGYYBTR-DENIHFKCSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(27)12-6-5-9-19(22)23-21-16-8-4-3-7-15(16)20(24-25-21)17-11-10-14(28-2)13-18(17)26/h10-11,13,19,26-27H,3-9,12H2,1-2H3,(H,23,25)/t19-,22-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol?
2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol has a molecular weight of 383.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol is sourced from PubChem (CID 177071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).