1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine

C25H29N5O2 — CID 167503356

IUPAC1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N4CCC(NC(C)C)CC4)ccc2-3)cnn1
InChIInChI=1S/C25H29N5O2/c1-16(2)27-20-8-10-30(11-9-20)23-7-6-22-21-5-4-17(12-19(21)15-32-25(22)28-23)18-13-24(31-3)29-26-14-18/h4-7,12-14,16,20,27H,8-11,15H2,1-3H3
InChIKeyXAMOSHNYNJKWBW-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.07
Rot. Bonds5

About 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine

1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine (PubChem CID 167503356) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
PubChem CID167503356
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N4CCC(NC(C)C)CC4)ccc2-3)cnn1
InChIInChI=1S/C25H29N5O2/c1-16(2)27-20-8-10-30(11-9-20)23-7-6-22-21-5-4-17(12-19(21)15-32-25(22)28-23)18-13-24(31-3)29-26-14-18/h4-7,12-14,16,20,27H,8-11,15H2,1-3H3
InChIKeyXAMOSHNYNJKWBW-UHFFFAOYSA-N
XLogP4.07
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine?
The IUPAC name of 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine (CID 167503356) is 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine is COc1cc(-c2ccc3c(c2)COc2nc(N4CCC(NC(C)C)CC4)ccc2-3)cnn1.
What is the InChIKey of 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine?
The InChIKey is XAMOSHNYNJKWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16(2)27-20-8-10-30(11-9-20)23-7-6-22-21-5-4-17(12-19(21)15-32-25(22)28-23)18-13-24(31-3)29-26-14-18/h4-7,12-14,16,20,27H,8-11,15H2,1-3H3.
What are the key properties of 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine?
1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine has a molecular weight of 431.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 167503356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).