4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one

C73H75F2N12O6+ — CID 167502965

About 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one

4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one (PubChem CID 167502965) has the molecular formula C73H75F2N12O6+ and a molecular weight of 1254.48 g/mol. Its IUPAC name is 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one
• PubChem CID: 167502965
• Molecular Formula: C73H75F2N12O6+
• Molecular Weight: 1254.48 g/mol
• Exact Mass: 1253.59
• IUPAC Name: 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one
• SMILES: CN1CCC2(CC1)CCN2c1ccc2c(n1)OCc1cc(-c3cnn(-[n+]4cccn4-c4ccc5c(c4)COc4nc(O[C@H]6CC(C)(C)CC[C@](N)(CC7C8N(C)C(C[C@H]7Oc7ccc9c(n7)OCc7cc(-c%10cc[nH]c(=O)c%10)ccc7-9)CC8(F)F)C6)ccc4-5)c3)ccc1-2
• InChI: InChI=1S/C73H74F2N12O6/c1-70(2)19-20-71(76,38-60-61(34-52-35-73(74,75)66(60)83(52)4)93-65-17-14-58-55-9-6-44(46-18-24-77-63(88)33-46)30-47(55)42-90-69(58)81-65)37-53(36-70)92-64-16-13-59-56-11-8-51(32-49(56)43-91-68(59)80-64)85-25-5-26-87(85)86-40-50(39-78-86)45-7-10-54-48(31-45)41-89-67-57(54)12-15-62(79-67)84-29-23-72(84)21-27-82(3)28-22-72/h5-18,24-26,30-33,39-40,52-53,60-61,66H,19-23,27-29,34-38,41-43,76H2,1-4H3/p+1/t52?,53-,60?,61+,66?,71+/m0/s1
• InChIKey: DFMQZUYCWRLCEW-IIQTZGSXSA-O
• XLogP: 11.44
• TPSA: 180.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.48
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one (CID 167502965) is 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one is CN1CCC2(CC1)CCN2c1ccc2c(n1)OCc1cc(-c3cnn(-[n+]4cccn4-c4ccc5c(c4)COc4nc(O[C@H]6CC(C)(C)CC[C@](N)(CC7C8N(C)C(C[C@H]7Oc7ccc9c(n7)OCc7cc(-c%10cc[nH]c(=O)c%10)ccc7-9)CC8(F)F)C6)ccc4-5)c3)ccc1-2.

What is the InChIKey of 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one?

The InChIKey is DFMQZUYCWRLCEW-IIQTZGSXSA-O. The full InChI is InChI=1S/C73H74F2N12O6/c1-70(2)19-20-71(76,38-60-61(34-52-35-73(74,75)66(60)83(52)4)93-65-17-14-58-55-9-6-44(46-18-24-77-63(88)33-46)30-47(55)42-90-69(58)81-65)37-53(36-70)92-64-16-13-59-56-11-8-51(32-49(56)43-91-68(59)80-64)85-25-5-26-87(85)86-40-50(39-78-86)45-7-10-54-48(31-45)41-89-67-57(54)12-15-62(79-67)84-29-23-72(84)21-27-82(3)28-22-72/h5-18,24-26,30-33,39-40,52-53,60-61,66H,19-23,27-29,34-38,41-43,76H2,1-4H3/p+1/t52?,53-,60?,61+,66?,71+/m0/s1.

What are the key properties of 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one?

4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one has a molecular weight of 1254.48 g/mol, XLogP of 11.44, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(3R)-2-[[(1S,3S)-1-amino-5,5-dimethyl-3-[[8-[2-[4-[3-(7-methyl-1,7-diazaspiro[3.5]nonan-1-yl)-6H-isochromeno[3,4-b]pyridin-8-yl]pyrazol-1-yl]pyrazol-2-ium-1-yl]-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]methyl]-7,7-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-1H-pyridin-2-one is sourced from PubChem (CID 167502965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).