[2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium

C34H44FN8O4+ — CID 176663223

About [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium

[2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium (PubChem CID 176663223) has the molecular formula C34H44FN8O4+ and a molecular weight of 647.78 g/mol. Its IUPAC name is [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium
• PubChem CID: 176663223
• Molecular Formula: C34H44FN8O4+
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.35
• IUPAC Name: [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium
• SMILES: COc1nc(-c2c(C)c(C)cc(N)c2C=[NH2+])c(F)c2nc(OC[C@]34CCC[C@H]3N(C)CCC4)nc(N3CCC[C@]4(CNC(=O)O4)C3)c12
• InChI: InChI=1S/C34H43FN8O4/c1-19-14-22(37)21(15-36)24(20(19)2)27-26(35)28-25(30(39-27)45-4)29(43-13-7-11-34(17-43)16-38-32(44)47-34)41-31(40-28)46-18-33-9-5-8-23(33)42(3)12-6-10-33/h14-15,23,36H,5-13,16-18,37H2,1-4H3,(H,38,44)/p+1/t23-,33-,34+/m1/s1
• InChIKey: JIZJIFCSGTYBRT-SKUKJQFRSA-O
• XLogP: 2.94
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium?

The IUPAC name of [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium (CID 176663223) is [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium.

What is the SMILES notation for [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium?

The canonical SMILES for [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium is COc1nc(-c2c(C)c(C)cc(N)c2C=[NH2+])c(F)c2nc(OC[C@]34CCC[C@H]3N(C)CCC4)nc(N3CCC[C@]4(CNC(=O)O4)C3)c12.

What is the InChIKey of [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium?

The InChIKey is JIZJIFCSGTYBRT-SKUKJQFRSA-O. The full InChI is InChI=1S/C34H43FN8O4/c1-19-14-22(37)21(15-36)24(20(19)2)27-26(35)28-25(30(39-27)45-4)29(43-13-7-11-34(17-43)16-38-32(44)47-34)41-31(40-28)46-18-33-9-5-8-23(33)42(3)12-6-10-33/h14-15,23,36H,5-13,16-18,37H2,1-4H3,(H,38,44)/p+1/t23-,33-,34+/m1/s1.

What are the key properties of [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium?

[2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium has a molecular weight of 647.78 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxy-4-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-amino-3,4-dimethylphenyl]methylideneazanium is sourced from PubChem (CID 176663223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).