8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine

C25H27N5O3 — CID 172537126

IUPAC8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N(C)C4C[C@H]5COC[C@H](C4)N5)ccc2-3)cnn1
InChIInChI=1S/C25H27N5O3/c1-30(20-9-18-13-32-14-19(10-20)27-18)23-6-5-22-21-4-3-15(7-17(21)12-33-25(22)28-23)16-8-24(31-2)29-26-11-16/h3-8,11,18-20,27H,9-10,12-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyYLBVUSRPYRJPEF-OALUTQOASA-N
MW445.52 g/mol
LogP3.06
Rot. Bonds4

About 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine

8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 172537126) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID172537126
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(N(C)C4C[C@H]5COC[C@H](C4)N5)ccc2-3)cnn1
InChIInChI=1S/C25H27N5O3/c1-30(20-9-18-13-32-14-19(10-20)27-18)23-6-5-22-21-4-3-15(7-17(21)12-33-25(22)28-23)16-8-24(31-2)29-26-11-16/h3-8,11,18-20,27H,9-10,12-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyYLBVUSRPYRJPEF-OALUTQOASA-N
XLogP3.06
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine (CID 172537126) is 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine is COc1cc(-c2ccc3c(c2)COc2nc(N(C)C4C[C@H]5COC[C@H](C4)N5)ccc2-3)cnn1.
What is the InChIKey of 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is YLBVUSRPYRJPEF-OALUTQOASA-N. The full InChI is InChI=1S/C25H27N5O3/c1-30(20-9-18-13-32-14-19(10-20)27-18)23-6-5-22-21-4-3-15(7-17(21)12-33-25(22)28-23)16-8-24(31-2)29-26-11-16/h3-8,11,18-20,27H,9-10,12-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine?
8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 445.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 172537126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).