1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane

C28H52N4O12 — CID 172611592

About 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane

1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane (PubChem CID 172611592) has the molecular formula C28H52N4O12 and a molecular weight of 636.74 g/mol. Its IUPAC name is 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane.

Molecular Properties

• Compound Name: 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane
• PubChem CID: 172611592
• Molecular Formula: C28H52N4O12
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.36
• IUPAC Name: 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane
• SMILES: CC(C)C.CC(C)CC1NCCN(CC(=O)N2CCC3(CC2C)OCC(CN2C(O)(O)C(O)(O)C(O)(O)C2(O)O)CO3)C1=O
• InChI: InChI=1S/C24H42N4O12.C4H10/c1-14(2)8-17-19(30)26(7-5-25-17)11-18(29)27-6-4-20(9-15(27)3)39-12-16(13-40-20)10-28-23(35,36)21(31,32)22(33,34)24(28,37)38;1-4(2)3/h14-17,25,31-38H,4-13H2,1-3H3;4H,1-3H3
• InChIKey: RFDOCKPDDWPFRO-UHFFFAOYSA-N
• XLogP: -3.18
• TPSA: 236.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?

The IUPAC name of 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane (CID 172611592) is 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane.

What is the SMILES notation for 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?

The canonical SMILES for 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane is CC(C)C.CC(C)CC1NCCN(CC(=O)N2CCC3(CC2C)OCC(CN2C(O)(O)C(O)(O)C(O)(O)C2(O)O)CO3)C1=O.

What is the InChIKey of 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?

The InChIKey is RFDOCKPDDWPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O12.C4H10/c1-14(2)8-17-19(30)26(7-5-25-17)11-18(29)27-6-4-20(9-15(27)3)39-12-16(13-40-20)10-28-23(35,36)21(31,32)22(33,34)24(28,37)38;1-4(2)3/h14-17,25,31-38H,4-13H2,1-3H3;4H,1-3H3.

What are the key properties of 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane?

1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane has a molecular weight of 636.74 g/mol, XLogP of -3.18, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[10-methyl-3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)piperazin-2-one;2-methylpropane is sourced from PubChem (CID 172611592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).