2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

C29H32N4O2 — CID 24758849

IUPAC2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C29H32N4O2/c1-20(2)29(5,27-15-13-24(18-31-27)35-19-23-8-6-7-17-30-23)22-11-9-21(10-12-22)25-14-16-26(33-32-25)28(3,4)34/h6-18,20,34H,19H2,1-5H3
InChIKeyCXGCXASRQWJMND-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.70
Rot. Bonds8

About 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (PubChem CID 24758849) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
PubChem CID24758849
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
SMILESCC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C29H32N4O2/c1-20(2)29(5,27-15-13-24(18-31-27)35-19-23-8-6-7-17-30-23)22-11-9-21(10-12-22)25-14-16-26(33-32-25)28(3,4)34/h6-18,20,34H,19H2,1-5H3
InChIKeyCXGCXASRQWJMND-UHFFFAOYSA-N
XLogP5.70
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The IUPAC name of 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (CID 24758849) is 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The canonical SMILES for 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is CC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ccccn2)cn1.
What is the InChIKey of 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
The InChIKey is CXGCXASRQWJMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(2)29(5,27-15-13-24(18-31-27)35-19-23-8-6-7-17-30-23)22-11-9-21(10-12-22)25-14-16-26(33-32-25)28(3,4)34/h6-18,20,34H,19H2,1-5H3.
What are the key properties of 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?
2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol has a molecular weight of 468.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-methyl-2-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is sourced from PubChem (CID 24758849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).