4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C26H29N5O2S — CID 168845915

IUPAC4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCS4)c(O)c2)cc1=O
InChIInChI=1S/C26H29N5O2S/c1-30-8-7-17(12-25(30)33)16-5-6-21(23(32)11-16)22-15-24-26(29-28-22)31(9-10-34-24)20-13-18-3-2-4-19(14-20)27-18/h5-8,11-12,15,18-20,27,32H,2-4,9-10,13-14H2,1H3/t18-,19+,20?
InChIKeyBHPDHNMPNOBHKX-YOFSQIOKSA-N
MW475.62 g/mol
LogP3.80
Rot. Bonds3

About 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 168845915) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID168845915
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCS4)c(O)c2)cc1=O
InChIInChI=1S/C26H29N5O2S/c1-30-8-7-17(12-25(30)33)16-5-6-21(23(32)11-16)22-15-24-26(29-28-22)31(9-10-34-24)20-13-18-3-2-4-19(14-20)27-18/h5-8,11-12,15,18-20,27,32H,2-4,9-10,13-14H2,1H3/t18-,19+,20?
InChIKeyBHPDHNMPNOBHKX-YOFSQIOKSA-N
XLogP3.80
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 168845915) is 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CCC[C@@H](C3)N5)CCS4)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is BHPDHNMPNOBHKX-YOFSQIOKSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-30-8-7-17(12-25(30)33)16-5-6-21(23(32)11-16)22-15-24-26(29-28-22)31(9-10-34-24)20-13-18-3-2-4-19(14-20)27-18/h5-8,11-12,15,18-20,27,32H,2-4,9-10,13-14H2,1H3/t18-,19+,20?.
What are the key properties of 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 475.62 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 168845915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).