2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol

C29H32N4O2 — CID 24830536

IUPAC2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C29H32N4O2/c1-19(2)29(5,23-10-7-20(8-11-23)22-15-24(35-6)18-30-16-22)27-13-9-21(17-31-27)25-12-14-26(33-32-25)28(3,4)34/h7-19,34H,1-6H3
InChIKeyUWHPXXQTCNXVAA-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.80
Rot. Bonds7

About 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol

2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol (PubChem CID 24830536) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol
PubChem CID24830536
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C29H32N4O2/c1-19(2)29(5,23-10-7-20(8-11-23)22-15-24(35-6)18-30-16-22)27-13-9-21(17-31-27)25-12-14-26(33-32-25)28(3,4)34/h7-19,34H,1-6H3
InChIKeyUWHPXXQTCNXVAA-UHFFFAOYSA-N
XLogP5.80
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol?
The IUPAC name of 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol (CID 24830536) is 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol?
The canonical SMILES for 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol is COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol?
The InChIKey is UWHPXXQTCNXVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19(2)29(5,23-10-7-20(8-11-23)22-15-24(35-6)18-30-16-22)27-13-9-21(17-31-27)25-12-14-26(33-32-25)28(3,4)34/h7-19,34H,1-6H3.
What are the key properties of 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol?
2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol has a molecular weight of 468.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]propan-2-ol is sourced from PubChem (CID 24830536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).