7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C27H37ClN6O6 — CID 171688513

IUPAC7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c2c(=O)n(C)c(=O)n4C)CO3)c1.Cl
InChIInChI=1S/C27H36N6O6.ClH/c1-26(37)16-27(39-15-20(26)33-17-29-22-21(33)24(35)31(4)25(36)30(22)3)8-11-32(12-9-27)23(34)18-6-5-7-19(14-18)38-13-10-28-2;/h5-7,14,17,20,28,37H,8-13,15-16H2,1-4H3;1H/t20-,26-;/m1./s1
InChIKeyKLWLPOVMUUIURV-BTICYCRLSA-N
MW577.08 g/mol
LogP0.84
Rot. Bonds6

About 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 171688513) has the molecular formula C27H37ClN6O6 and a molecular weight of 577.08 g/mol. Its IUPAC name is 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID171688513
Molecular FormulaC27H37ClN6O6
Molecular Weight577.08 g/mol
Exact Mass576.25
IUPAC Name7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c2c(=O)n(C)c(=O)n4C)CO3)c1.Cl
InChIInChI=1S/C27H36N6O6.ClH/c1-26(37)16-27(39-15-20(26)33-17-29-22-21(33)24(35)31(4)25(36)30(22)3)8-11-32(12-9-27)23(34)18-6-5-7-19(14-18)38-13-10-28-2;/h5-7,14,17,20,28,37H,8-13,15-16H2,1-4H3;1H/t20-,26-;/m1./s1
InChIKeyKLWLPOVMUUIURV-BTICYCRLSA-N
XLogP0.84
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 171688513) is 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is CNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cnc4c2c(=O)n(C)c(=O)n4C)CO3)c1.Cl.
What is the InChIKey of 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is KLWLPOVMUUIURV-BTICYCRLSA-N. The full InChI is InChI=1S/C27H36N6O6.ClH/c1-26(37)16-27(39-15-20(26)33-17-29-22-21(33)24(35)31(4)25(36)30(22)3)8-11-32(12-9-27)23(34)18-6-5-7-19(14-18)38-13-10-28-2;/h5-7,14,17,20,28,37H,8-13,15-16H2,1-4H3;1H/t20-,26-;/m1./s1.
What are the key properties of 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 577.08 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 171688513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).