7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C28H38FN5O3 — CID 159926178

IUPAC7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCCC(C)(C)C)ccc(F)c13)[nH]c2=O
InChIInChI=1S/C28H38FN5O3/c1-27(2,3)11-7-17-37-20-10-9-19(29)21-22(20)33(5)25(36)28(21)12-15-34(16-13-28)26-30-23-18(24(35)31-26)8-6-14-32(23)4/h9-10H,6-8,11-17H2,1-5H3,(H,30,31,35)
InChIKeyNZAQYMUGJFNPRQ-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.01
Rot. Bonds5

About 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 159926178) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID159926178
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Name7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCCC(C)(C)C)ccc(F)c13)[nH]c2=O
InChIInChI=1S/C28H38FN5O3/c1-27(2,3)11-7-17-37-20-10-9-19(29)21-22(20)33(5)25(36)28(21)12-15-34(16-13-28)26-30-23-18(24(35)31-26)8-6-14-32(23)4/h9-10H,6-8,11-17H2,1-5H3,(H,30,31,35)
InChIKeyNZAQYMUGJFNPRQ-UHFFFAOYSA-N
XLogP4.01
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 159926178) is 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1c(OCCCC(C)(C)C)ccc(F)c13)[nH]c2=O.
What is the InChIKey of 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is NZAQYMUGJFNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-27(2,3)11-7-17-37-20-10-9-19(29)21-22(20)33(5)25(36)28(21)12-15-34(16-13-28)26-30-23-18(24(35)31-26)8-6-14-32(23)4/h9-10H,6-8,11-17H2,1-5H3,(H,30,31,35).
What are the key properties of 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 511.64 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethylpentoxy)-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 159926178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).