2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol

C22H30N4O3 — CID 170166407

IUPAC2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCOCCN1CCCC(Nc2nnc(-c3ccc(C)cc3O)c3c2COCC3)C1
InChIInChI=1S/C22H30N4O3/c1-15-5-6-18(20(27)12-15)21-17-7-10-29-14-19(17)22(25-24-21)23-16-4-3-8-26(13-16)9-11-28-2/h5-6,12,16,27H,3-4,7-11,13-14H2,1-2H3,(H,23,25)
InChIKeyKVFRLDWEJOUHJU-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol

2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol (PubChem CID 170166407) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
PubChem CID170166407
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCOCCN1CCCC(Nc2nnc(-c3ccc(C)cc3O)c3c2COCC3)C1
InChIInChI=1S/C22H30N4O3/c1-15-5-6-18(20(27)12-15)21-17-7-10-29-14-19(17)22(25-24-21)23-16-4-3-8-26(13-16)9-11-28-2/h5-6,12,16,27H,3-4,7-11,13-14H2,1-2H3,(H,23,25)
InChIKeyKVFRLDWEJOUHJU-UHFFFAOYSA-N
XLogP2.75
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol?
The IUPAC name of 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol (CID 170166407) is 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol?
The canonical SMILES for 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol is COCCN1CCCC(Nc2nnc(-c3ccc(C)cc3O)c3c2COCC3)C1.
What is the InChIKey of 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol?
The InChIKey is KVFRLDWEJOUHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-5-6-18(20(27)12-15)21-17-7-10-29-14-19(17)22(25-24-21)23-16-4-3-8-26(13-16)9-11-28-2/h5-6,12,16,27H,3-4,7-11,13-14H2,1-2H3,(H,23,25).
What are the key properties of 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol?
2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol has a molecular weight of 398.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol is sourced from PubChem (CID 170166407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).