6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile

C25H27N5O2 — CID 137378669

IUPAC6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCN1CCN(C(=O)c2cccc(-c3ccc4c(c3)CC3(CCN(C#N)C3)C(=O)N4)c2)CC1
InChIInChI=1S/C25H27N5O2/c1-28-9-11-30(12-10-28)23(31)20-4-2-3-18(13-20)19-5-6-22-21(14-19)15-25(24(32)27-22)7-8-29(16-25)17-26/h2-6,13-14H,7-12,15-16H2,1H3,(H,27,32)
InChIKeySMMXZGNAAZXLMZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.41
Rot. Bonds2

About 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile

6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137378669) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137378669
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCN1CCN(C(=O)c2cccc(-c3ccc4c(c3)CC3(CCN(C#N)C3)C(=O)N4)c2)CC1
InChIInChI=1S/C25H27N5O2/c1-28-9-11-30(12-10-28)23(31)20-4-2-3-18(13-20)19-5-6-22-21(14-19)15-25(24(32)27-22)7-8-29(16-25)17-26/h2-6,13-14H,7-12,15-16H2,1H3,(H,27,32)
InChIKeySMMXZGNAAZXLMZ-UHFFFAOYSA-N
XLogP2.41
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-6-yl)phenyl]acetamide
CID 137378594
5-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-6-yl)-N-methylpyridine-2-carboxamide
CID 137378578
4-(1'-cyano-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-7-yl)-N-methylbenzamide
CID 137479980
1'-(3-methoxybenzoyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134792987
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
[4-(3-aminophenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 91665654
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
(1-methylpyrrol-3-yl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110803225
CID 174584749
CID 174584749
6-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 38047191

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile (CID 137378669) is 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile is CN1CCN(C(=O)c2cccc(-c3ccc4c(c3)CC3(CCN(C#N)C3)C(=O)N4)c2)CC1.
What is the InChIKey of 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is SMMXZGNAAZXLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-28-9-11-30(12-10-28)23(31)20-4-2-3-18(13-20)19-5-6-22-21(14-19)15-25(24(32)27-22)7-8-29(16-25)17-26/h2-6,13-14H,7-12,15-16H2,1H3,(H,27,32).
What are the key properties of 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile?
6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxospiro[1,4-dihydroquinoline-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137378669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).