(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one

C23H29N5O — CID 136730643

IUPAC(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCC2(CC1)Nc1cccnc1N/C2=N\Cc1ccccc1
InChIInChI=1S/C23H29N5O/c1-3-17(2)21(29)28-14-11-23(12-15-28)22(25-16-18-8-5-4-6-9-18)26-20-19(27-23)10-7-13-24-20/h4-10,13,17,27H,3,11-12,14-16H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyUREFLCFUSVYYKC-KRWDZBQOSA-N
MW391.52 g/mol
LogP3.92
Rot. Bonds4

About (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one

(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one (PubChem CID 136730643) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one
PubChem CID136730643
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCC2(CC1)Nc1cccnc1N/C2=N\Cc1ccccc1
InChIInChI=1S/C23H29N5O/c1-3-17(2)21(29)28-14-11-23(12-15-28)22(25-16-18-8-5-4-6-9-18)26-20-19(27-23)10-7-13-24-20/h4-10,13,17,27H,3,11-12,14-16H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyUREFLCFUSVYYKC-KRWDZBQOSA-N
XLogP3.92
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 136730715
N-benzylspiro[5,8-dihydropteridine-6,1'-cyclohexane]-7-imine;ethane
CID 145079533
N-[2-(3-benzyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)-2-oxoethyl]acetamide
CID 136666777
1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
CID 136873077
1-(3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl)ethanone
CID 136666842
[(2R)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl]-phenylmethanone
CID 136730678
[(2S)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-thiophen-3-ylmethanone
CID 136730739
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane
CID 145079170
[(2R)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-(4-methoxy-2-methylphenyl)methanone
CID 136730734
1'-[(2R)-2-pyrrolidin-1-ylbutanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 97155172
[(2S)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 137239002

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one?
The IUPAC name of (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one (CID 136730643) is (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one is CC[C@H](C)C(=O)N1CCC2(CC1)Nc1cccnc1N/C2=N\Cc1ccccc1.
What is the InChIKey of (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one?
The InChIKey is UREFLCFUSVYYKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O/c1-3-17(2)21(29)28-14-11-23(12-15-28)22(25-16-18-8-5-4-6-9-18)26-20-19(27-23)10-7-13-24-20/h4-10,13,17,27H,3,11-12,14-16H2,1-2H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one?
(2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,4'-piperidine]-1'-yl)-2-methylbutan-1-one is sourced from PubChem (CID 136730643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).