[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

C23H27N5O — CID 136872963

IUPAC[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C1CCCC1
InChIInChI=1S/C23H27N5O/c29-21(17-9-12-24-13-10-17)28-14-11-23(16-28)22(26-19-6-2-3-7-19)27-20-8-4-1-5-18(20)15-25-23/h1,4-5,8-10,12-13,19,25H,2-3,6-7,11,14-16H2,(H,26,27)/t23-/m0/s1
InChIKeyQRNSRCCYROFNTB-QHCPKHFHSA-N
MW389.50 g/mol
LogP3.22
Rot. Bonds2

About [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone

[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (PubChem CID 136872963) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
PubChem CID136872963
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C1CCCC1
InChIInChI=1S/C23H27N5O/c29-21(17-9-12-24-13-10-17)28-14-11-23(16-28)22(26-19-6-2-3-7-19)27-20-8-4-1-5-18(20)15-25-23/h1,4-5,8-10,12-13,19,25H,2-3,6-7,11,14-16H2,(H,26,27)/t23-/m0/s1
InChIKeyQRNSRCCYROFNTB-QHCPKHFHSA-N
XLogP3.22
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.22
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

(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872989
[(2R)-3-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-phenylmethanone
CID 136872758
[(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-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)-pyrazin-2-ylmethanone
CID 136666781
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
CID 136873017
(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
CID 136666905
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 136873065
1'-(4-fluorobenzoyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,4'-piperidine]-2-one
CID 134791453
[(2R)-3-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 136743815
1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136675129
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2,4-dimethoxyphenyl)methanone
CID 136873029

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone (CID 136872963) is [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@@]2(C1)NCc1ccccc1N/C2=N\C1CCCC1.
What is the InChIKey of [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
The InChIKey is QRNSRCCYROFNTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N5O/c29-21(17-9-12-24-13-10-17)28-14-11-23(16-28)22(26-19-6-2-3-7-19)27-20-8-4-1-5-18(20)15-25-23/h1,4-5,8-10,12-13,19,25H,2-3,6-7,11,14-16H2,(H,26,27)/t23-/m0/s1.
What are the key properties of [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone?
[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone has a molecular weight of 389.50 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 136872963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).