1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid

C25H40N4O4 — CID 155972316

IUPAC1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid
SMILESCOCC1CCN(c2nc(C(C)(C)C)nc3c2CCC32CCN(C(C)=O)CC2)CC1.O=CO
InChIInChI=1S/C24H38N4O2.CH2O2/c1-17(29)27-14-10-24(11-15-27)9-6-19-20(24)25-22(23(2,3)4)26-21(19)28-12-7-18(8-13-28)16-30-5;2-1-3/h18H,6-16H2,1-5H3;1H,(H,2,3)
InChIKeyYNJPSJOEDHVFCH-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.16
Rot. Bonds3

About 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid

1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid (PubChem CID 155972316) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid
PubChem CID155972316
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid
SMILESCOCC1CCN(c2nc(C(C)(C)C)nc3c2CCC32CCN(C(C)=O)CC2)CC1.O=CO
InChIInChI=1S/C24H38N4O2.CH2O2/c1-17(29)27-14-10-24(11-15-27)9-6-19-20(24)25-22(23(2,3)4)26-21(19)28-12-7-18(8-13-28)16-30-5;2-1-3/h18H,6-16H2,1-5H3;1H,(H,2,3)
InChIKeyYNJPSJOEDHVFCH-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine
CID 80968205
methyl 5-amino-6-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 114406710
1-[4-(cyclopropylamino)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]-2-methoxyethanone;formic acid
CID 154922308
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
6-[4-(methoxymethyl)piperidin-1-yl]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 63973868
2-cyclopentyl-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 121091445
6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyridine-3-carbaldehyde
CID 80632225
2-tert-butyl-1'-(1-methylpiperidine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501178
2-tert-butyl-N-cyclobutyl-1'-(1H-imidazol-2-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine;formic acid
CID 171321750
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979394
1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 148686570
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid?
The IUPAC name of 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid (CID 155972316) is 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid.
What is the SMILES notation for 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid?
The canonical SMILES for 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid is COCC1CCN(c2nc(C(C)(C)C)nc3c2CCC32CCN(C(C)=O)CC2)CC1.O=CO.
What is the InChIKey of 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid?
The InChIKey is YNJPSJOEDHVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2.CH2O2/c1-17(29)27-14-10-24(11-15-27)9-6-19-20(24)25-22(23(2,3)4)26-21(19)28-12-7-18(8-13-28)16-30-5;2-1-3/h18H,6-16H2,1-5H3;1H,(H,2,3).
What are the key properties of 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid?
1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid has a molecular weight of 460.62 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid is sourced from PubChem (CID 155972316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).