[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C32H48ClN5O8S — CID 176955571

About [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 176955571) has the molecular formula C32H48ClN5O8S and a molecular weight of 698.28 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 176955571
• Molecular Formula: C32H48ClN5O8S
• Molecular Weight: 698.28 g/mol
• Exact Mass: 697.29
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: C#CCOCCOCCOCCOCCSC1CCC2(CC1)CN(C1=NC(Cl)=NC3C1C=NN3[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)C2
• InChI: InChI=1S/C32H48ClN5O8S/c1-4-9-40-10-11-41-12-13-42-14-15-43-16-17-47-22-5-7-32(8-6-22)20-37(21-32)27-23-18-34-38(28(23)36-30(33)35-27)29-26-25(24(19-39)44-29)45-31(2,3)46-26/h1,18,22-26,28-29,39H,5-17,19-21H2,2-3H3/t23?,24-,25-,26-,28?,29-/m1/s1
• InChIKey: LCFZPGCZWGZBBW-NBBJMYEASA-N
• XLogP: 2.15
• TPSA: 128.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.28
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 176955571) is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is C#CCOCCOCCOCCOCCSC1CCC2(CC1)CN(C1=NC(Cl)=NC3C1C=NN3[C@@H]1O[C@H](CO)[C@H]3OC(C)(C)O[C@H]31)C2.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is LCFZPGCZWGZBBW-NBBJMYEASA-N. The full InChI is InChI=1S/C32H48ClN5O8S/c1-4-9-40-10-11-41-12-13-42-14-15-43-16-17-47-22-5-7-32(8-6-22)20-37(21-32)27-23-18-34-38(28(23)36-30(33)35-27)29-26-25(24(19-39)44-29)45-31(2,3)46-26/h1,18,22-26,28-29,39H,5-17,19-21H2,2-3H3/t23?,24-,25-,26-,28?,29-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 698.28 g/mol, XLogP of 2.15, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-azaspiro[3.5]nonan-2-yl]-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 176955571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).