2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

C24H21ClN4O3 — CID 169408349

IUPAC2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1
InChIKeyUQYRJVFIAXFIFV-XMMPIXPASA-N
MW448.91 g/mol
LogP2.65
Rot. Bonds3

About 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (PubChem CID 169408349) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
PubChem CID169408349
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1
InChIKeyUQYRJVFIAXFIFV-XMMPIXPASA-N
XLogP2.65
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-hydroxyethyl)-1'-isoquinolin-4-yl-N-methyl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-sulfonamide
CID 169423436
1-[(4R)-6-chloro-1'-isoquinolin-4-yl-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylcyclopropane-1-carboxamide
CID 169423435
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 169423430
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-piperidine]-2-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423450
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423344
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344
N-methyl-2-[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]acetamide
CID 3044290
1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423409
1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423425
(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (CID 169408349) is 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1.
What is the InChIKey of 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The InChIKey is UQYRJVFIAXFIFV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1.
What are the key properties of 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide has a molecular weight of 448.91 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is sourced from PubChem (CID 169408349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).