[(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium

C43H60ClN10O4+ — CID 176575750

About [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium

[(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium (PubChem CID 176575750) has the molecular formula C43H60ClN10O4+ and a molecular weight of 816.47 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium.

Molecular Properties

• Compound Name: [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium
• PubChem CID: 176575750
• Molecular Formula: C43H60ClN10O4+
• Molecular Weight: 816.47 g/mol
• Exact Mass: 815.45
• IUPAC Name: [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium
• SMILES: CC(C)(C)OC(=O)N1/C(=[NH+]\[C@@H](CCN2CCN(C(=O)C34CCC(CN5CCNCC5)(CC3)OC4)CC2)c2ccc(Cl)cc2)C12CCN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C43H59ClN10O4/c1-40(2,3)58-39(56)54-37(43(54)14-20-52(21-15-43)36-33-8-16-46-35(33)47-30-48-36)49-34(31-4-6-32(44)7-5-31)9-19-50-24-26-53(27-25-50)38(55)41-10-12-42(13-11-41,57-29-41)28-51-22-17-45-18-23-51/h4-8,16,30,34,45H,9-15,17-29H2,1-3H3,(H,46,47,48)/p+1/b49-37-/t34-,41?,42?,54?/m0/s1
• InChIKey: PGTRXTMKDJZMNB-IIUHSCGPSA-O
• XLogP: 3.19
• TPSA: 136.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.47
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium?

The IUPAC name of [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium (CID 176575750) is [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium.

What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium?

The canonical SMILES for [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium is CC(C)(C)OC(=O)N1/C(=[NH+]\[C@@H](CCN2CCN(C(=O)C34CCC(CN5CCNCC5)(CC3)OC4)CC2)c2ccc(Cl)cc2)C12CCN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium?

The InChIKey is PGTRXTMKDJZMNB-IIUHSCGPSA-O. The full InChI is InChI=1S/C43H59ClN10O4/c1-40(2,3)58-39(56)54-37(43(54)14-20-52(21-15-43)36-33-8-16-46-35(33)47-30-48-36)49-34(31-4-6-32(44)7-5-31)9-19-50-24-26-53(27-25-50)38(55)41-10-12-42(13-11-41,57-29-41)28-51-22-17-45-18-23-51/h4-8,16,30,34,45H,9-15,17-29H2,1-3H3,(H,46,47,48)/p+1/b49-37-/t34-,41?,42?,54?/m0/s1.

What are the key properties of [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium?

[(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium has a molecular weight of 816.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-chlorophenyl)-3-[4-[1-(piperazin-1-ylmethyl)-2-oxabicyclo[2.2.2]octane-4-carbonyl]piperazin-1-yl]propyl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[2.5]octan-2-ylidene]azanium is sourced from PubChem (CID 176575750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).