formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone

C26H35N5O3 — CID 154921448

IUPACformic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CCc3c(NC4CCCN(C)C4)nc(-c4ccccc4)nc32)CC1.O=CO
InChIInChI=1S/C25H33N5O.CH2O2/c1-18(31)30-15-12-25(13-16-30)11-10-21-22(25)27-23(19-7-4-3-5-8-19)28-24(21)26-20-9-6-14-29(2)17-20;2-1-3/h3-5,7-8,20H,6,9-17H2,1-2H3,(H,26,27,28);1H,(H,2,3)
InChIKeyWSWJLCONKQDZJF-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.18
Rot. Bonds3

About formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone

formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 154921448) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Nameformic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone
PubChem CID154921448
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nameformic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CCc3c(NC4CCCN(C)C4)nc(-c4ccccc4)nc32)CC1.O=CO
InChIInChI=1S/C25H33N5O.CH2O2/c1-18(31)30-15-12-25(13-16-30)11-10-21-22(25)27-23(19-7-4-3-5-8-19)28-24(21)26-20-9-6-14-29(2)17-20;2-1-3/h3-5,7-8,20H,6,9-17H2,1-2H3,(H,26,27,28);1H,(H,2,3)
InChIKeyWSWJLCONKQDZJF-UHFFFAOYSA-N
XLogP3.18
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclopropylamino)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]-2-methoxyethanone;formic acid
CID 154922308
2-[4-[(2,2-difluorocyclopropyl)methylamino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanol;formic acid
CID 154922257
1-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]piperidin-1-yl]ethanone
CID 122569461
4-[(1-acetylpiperidin-4-yl)amino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171911640
1'-[2-(cyclopropylamino)acetyl]-2-phenylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one;hydrochloride
CID 155938769
1-[4-[(1-methylpyrazol-4-yl)methylamino]-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 156584249
N-[(3R)-1-methylpiperidin-3-yl]-1-phenylcyclobutane-1-carboxamide
CID 95580679
1'-(2-methylpyrazole-3-carbonyl)-2-phenylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155508526
2-tert-butyl-1'-(1-methylpiperidine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155501178
2-[1-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]phenol
CID 170163260
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714
1-[4-[2-[(2-phenylquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502729

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone (CID 154921448) is formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CCc3c(NC4CCCN(C)C4)nc(-c4ccccc4)nc32)CC1.O=CO.
What is the InChIKey of formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is WSWJLCONKQDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.CH2O2/c1-18(31)30-15-12-25(13-16-30)11-10-21-22(25)27-23(19-7-4-3-5-8-19)28-24(21)26-20-9-6-14-29(2)17-20;2-1-3/h3-5,7-8,20H,6,9-17H2,1-2H3,(H,26,27,28);1H,(H,2,3).
What are the key properties of formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone?
formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 465.60 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[(1-methylpiperidin-3-yl)amino]-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 154921448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).