2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one

C31H37FN6O3 — CID 167241863

IUPAC2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one
SMILESO=c1c2cc(OCC34CCCN3CCC4)nc(C3CC4CNCC(C3)N4)c2cnn1-c1cc(O)cc(F)c1C1CC1
InChIInChI=1S/C31H37FN6O3/c32-25-11-22(39)12-26(28(25)18-3-4-18)38-30(40)23-13-27(41-17-31-5-1-7-37(31)8-2-6-31)36-29(24(23)16-34-38)19-9-20-14-33-15-21(10-19)35-20/h11-13,16,18-21,33,35,39H,1-10,14-15,17H2
InChIKeyCEBIIGZWEZVMKU-UHFFFAOYSA-N
MW560.67 g/mol
LogP3.32
Rot. Bonds6

About 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one

2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one (PubChem CID 167241863) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one
PubChem CID167241863
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one
SMILESO=c1c2cc(OCC34CCCN3CCC4)nc(C3CC4CNCC(C3)N4)c2cnn1-c1cc(O)cc(F)c1C1CC1
InChIInChI=1S/C31H37FN6O3/c32-25-11-22(39)12-26(28(25)18-3-4-18)38-30(40)23-13-27(41-17-31-5-1-7-37(31)8-2-6-31)36-29(24(23)16-34-38)19-9-20-14-33-15-21(10-19)35-20/h11-13,16,18-21,33,35,39H,1-10,14-15,17H2
InChIKeyCEBIIGZWEZVMKU-UHFFFAOYSA-N
XLogP3.32
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one with MolForge

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Related Compounds

5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-2-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
CID 167241869
5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
CID 167241851
2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one
CID 167241860
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one
CID 167240721
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 167241229
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812661
6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile
CID 167240691
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 175826295
4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol
CID 167179728
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
CID 172689934
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 177366399
1-(8-azabicyclo[3.2.1]octan-3-yl)-6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[[(2S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 176630898

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one (CID 167241863) is 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one is O=c1c2cc(OCC34CCCN3CCC4)nc(C3CC4CNCC(C3)N4)c2cnn1-c1cc(O)cc(F)c1C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one?
The InChIKey is CEBIIGZWEZVMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c32-25-11-22(39)12-26(28(25)18-3-4-18)38-30(40)23-13-27(41-17-31-5-1-7-37(31)8-2-6-31)36-29(24(23)16-34-38)19-9-20-14-33-15-21(10-19)35-20/h11-13,16,18-21,33,35,39H,1-10,14-15,17H2.
What are the key properties of 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one?
2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one has a molecular weight of 560.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 167241863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).