1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one

C21H30N6O2 — CID 97440461

IUPAC1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C21H30N6O2/c1-15(2)11-19(29)25-7-5-21(6-8-25)20-22-13-18(17-12-23-24(4)14-17)26(20)9-10-27(21)16(3)28/h12-15H,5-11H2,1-4H3
InChIKeyBZQVTSWIKRUTCJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.01
Rot. Bonds3

About 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one

1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one (PubChem CID 97440461) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one
PubChem CID97440461
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C21H30N6O2/c1-15(2)11-19(29)25-7-5-21(6-8-25)20-22-13-18(17-12-23-24(4)14-17)26(20)9-10-27(21)16(3)28/h12-15H,5-11H2,1-4H3
InChIKeyBZQVTSWIKRUTCJ-UHFFFAOYSA-N
XLogP2.01
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
CID 97360967
1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
CID 97360958
1-[1'-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155858153
[7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97440507
[7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 97440502
7-ethyl-1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155869592
4-[1'-(3-methylbutanoyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 155826878
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-4-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97361049
1'-(furan-3-ylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155824726
7-methyl-3-(1-methylpyrazol-4-yl)-1'-pyridin-3-ylsulfonylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97440470
7-ethyl-1'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97361046
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
CID 155841425

Frequently Asked Questions

What is the IUPAC name of 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one (CID 97440461) is 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one is CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)CC(C)C)CC2.
What is the InChIKey of 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The InChIKey is BZQVTSWIKRUTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15(2)11-19(29)25-7-5-21(6-8-25)20-22-13-18(17-12-23-24(4)14-17)26(20)9-10-27(21)16(3)28/h12-15H,5-11H2,1-4H3.
What are the key properties of 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one has a molecular weight of 398.51 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one is sourced from PubChem (CID 97440461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).