4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide

C21H20N4O2 — CID 137479980

IUPAC4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)NC(=O)C2(CCN(C#N)C2)C3)cc1
InChIInChI=1S/C21H20N4O2/c1-23-19(26)15-4-2-14(3-5-15)16-6-7-17-11-21(8-9-25(12-21)13-22)20(27)24-18(17)10-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyKRZFFVDSKFFVRY-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.38
Rot. Bonds2

About 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide

4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide (PubChem CID 137479980) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide
PubChem CID137479980
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)NC(=O)C2(CCN(C#N)C2)C3)cc1
InChIInChI=1S/C21H20N4O2/c1-23-19(26)15-4-2-14(3-5-15)16-6-7-17-11-21(8-9-25(12-21)13-22)20(27)24-18(17)10-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyKRZFFVDSKFFVRY-UHFFFAOYSA-N
XLogP2.38
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-6-yl)-N-methylpyridine-2-carboxamide
CID 137378578
N-[2-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)phenyl]acetamide
CID 137479981
6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile
CID 137378669
N-[2-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-6-yl)phenyl]acetamide
CID 137378594
2-oxo-6-(4-phenylmethoxyphenyl)spiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile
CID 137378561
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-methylbenzamide
CID 53109968
1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 129285393
1'-(4-methylbenzoyl)spiro[1,4-dihydroquinoline-3,3'-azetidine]-2-one
CID 134790038
1'-(3-methoxybenzoyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134792987
3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile;molecular hydrogen
CID 145361554
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide?
The IUPAC name of 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide (CID 137479980) is 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide.
What is the SMILES notation for 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide?
The canonical SMILES for 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3c(c2)NC(=O)C2(CCN(C#N)C2)C3)cc1.
What is the InChIKey of 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide?
The InChIKey is KRZFFVDSKFFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-23-19(26)15-4-2-14(3-5-15)16-6-7-17-11-21(8-9-25(12-21)13-22)20(27)24-18(17)10-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide?
4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide has a molecular weight of 360.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide is sourced from PubChem (CID 137479980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).