methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C26H20FN5O3 — CID 126544890

IUPACmethyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1ccncc1)c1cnccc12
InChIInChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-9-29-12-22(20)32(24(26)33)13-21-23(16-4-7-28-8-5-16)19-3-2-18(27)10-17(19)11-30-21/h2-12H,13-15H2,1H3
InChIKeyZUNUEGKPSNEMSU-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.70
Rot. Bonds3

About methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 126544890) has the molecular formula C26H20FN5O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
PubChem CID126544890
Molecular FormulaC26H20FN5O3
Molecular Weight469.48 g/mol
Exact Mass469.16
IUPAC Namemethyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1ccncc1)c1cnccc12
InChIInChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-9-29-12-22(20)32(24(26)33)13-21-23(16-4-7-28-8-5-16)19-3-2-18(27)10-17(19)11-30-21/h2-12H,13-15H2,1H3
InChIKeyZUNUEGKPSNEMSU-UHFFFAOYSA-N
XLogP3.70
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate with MolForge

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Related Compounds

1'-[(3-Methyl-2-pyridinyl)methyl]-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 25173259
1-[(3-Methyl-2-pyridinyl)methyl]-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 44514766
1'-(Pyridin-2-ylmethyl)-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57385735
1'-(Pyrazin-2-ylmethyl)-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57386006
1'-(1-Pyridin-2-ylethyl)-1-quinolin-3-ylspiro[indole-3,4'-piperidine]-2-one
CID 57386263
1-[4-[[1-[(3-Fluorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-pyrazin-2-ylethanone
CID 58347786
4-[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1h-pyrrolo[2,3-c]pyridine-3-carbonyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 66922324
4-(3-fluoro-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149331
4-pyridin-4-yl-6-(2-quinolin-4-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149494
Methyl 4-[2-oxo-3-[[4-(4,4,4-trifluorobutyl)isoquinolin-3-yl]methyl]imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 126544812
1'-[[4-(6-Fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 126544836
1'-[[4-(6-Fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 126544850

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The IUPAC name of methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 126544890) is methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.
What is the SMILES notation for methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The canonical SMILES for methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(F)ccc3c1-c1ccncc1)c1cnccc12.
What is the InChIKey of methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The InChIKey is ZUNUEGKPSNEMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3/c1-35-25(34)31-14-26(15-31)20-6-9-29-12-22(20)32(24(26)33)13-21-23(16-4-7-28-8-5-16)19-3-2-18(27)10-17(19)11-30-21/h2-12H,13-15H2,1H3.
What are the key properties of methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 469.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[(7-fluoro-4-pyridin-4-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 126544890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).