5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol

C24H25N5O3 — CID 170037919

IUPAC5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)C(C3CC5COC[C@@H](C3)N5)=CCO4)c(O)c2)cn1
InChIInChI=1S/C24H25N5O3/c1-29-11-16(10-25-29)14-2-3-20(22(30)8-14)21-9-23-24(28-27-21)19(4-5-32-23)15-6-17-12-31-13-18(7-15)26-17/h2-4,8-11,15,17-18,26,30H,5-7,12-13H2,1H3/t15?,17-,18?/m1/s1
InChIKeyMXKPZIBYUYBVDD-IIIMJFFVSA-N
MW431.50 g/mol
LogP2.79
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol

5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol (PubChem CID 170037919) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
PubChem CID170037919
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)C(C3CC5COC[C@@H](C3)N5)=CCO4)c(O)c2)cn1
InChIInChI=1S/C24H25N5O3/c1-29-11-16(10-25-29)14-2-3-20(22(30)8-14)21-9-23-24(28-27-21)19(4-5-32-23)15-6-17-12-31-13-18(7-15)26-17/h2-4,8-11,15,17-18,26,30H,5-7,12-13H2,1H3/t15?,17-,18?/m1/s1
InChIKeyMXKPZIBYUYBVDD-IIIMJFFVSA-N
XLogP2.79
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol (CID 170037919) is 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)C(C3CC5COC[C@@H](C3)N5)=CCO4)c(O)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol?
The InChIKey is MXKPZIBYUYBVDD-IIIMJFFVSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-29-11-16(10-25-29)14-2-3-20(22(30)8-14)21-9-23-24(28-27-21)19(4-5-32-23)15-6-17-12-31-13-18(7-15)26-17/h2-4,8-11,15,17-18,26,30H,5-7,12-13H2,1H3/t15?,17-,18?/m1/s1.
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol?
5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol has a molecular weight of 431.50 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 170037919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).