2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane

C23H30N6O2 — CID 168901465

IUPAC2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane
SMILESCC.[H]/N=C/C=C(\C=C)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC12COC2
InChIInChI=1S/C21H24N6O2.C2H6/c1-2-15(7-8-22)27-10-9-26(12-21(27)13-29-14-21)18-11-17(24-25-20(18)23)16-5-3-4-6-19(16)28;1-2/h2-8,11,22,28H,1,9-10,12-14H2,(H2,23,25);1-2H3/b15-7+,22-8+;
InChIKeyLKYHUGDAXCVKLL-BTILSHCVSA-N
MW422.53 g/mol
LogP3.07
Rot. Bonds5

About 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane

2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane (PubChem CID 168901465) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane.

Molecular Properties

Compound Name2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane
PubChem CID168901465
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane
SMILESCC.[H]/N=C/C=C(\C=C)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC12COC2
InChIInChI=1S/C21H24N6O2.C2H6/c1-2-15(7-8-22)27-10-9-26(12-21(27)13-29-14-21)18-11-17(24-25-20(18)23)16-5-3-4-6-19(16)28;1-2/h2-8,11,22,28H,1,9-10,12-14H2,(H2,23,25);1-2H3/b15-7+,22-8+;
InChIKeyLKYHUGDAXCVKLL-BTILSHCVSA-N
XLogP3.07
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane
CID 168901552
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde
CID 155390949
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 169079538
3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
CID 170625392
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylbutanamide
CID 171638706
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-phenylpiperazin-2-one
CID 137029448

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane?
The IUPAC name of 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane (CID 168901465) is 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane.
What is the SMILES notation for 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane?
The canonical SMILES for 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane is CC.[H]/N=C/C=C(\C=C)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC12COC2.
What is the InChIKey of 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane?
The InChIKey is LKYHUGDAXCVKLL-BTILSHCVSA-N. The full InChI is InChI=1S/C21H24N6O2.C2H6/c1-2-15(7-8-22)27-10-9-26(12-21(27)13-29-14-21)18-11-17(24-25-20(18)23)16-5-3-4-6-19(16)28;1-2/h2-8,11,22,28H,1,9-10,12-14H2,(H2,23,25);1-2H3/b15-7+,22-8+;.
What are the key properties of 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane?
2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane has a molecular weight of 422.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyridazin-3-yl]phenol;ethane is sourced from PubChem (CID 168901465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).