6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

C27H24ClN5O2 — CID 169423405

IUPAC6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESCc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1
InChIInChI=1S/C27H24ClN5O2/c1-17-11-23(31(2)30-17)25(34)32-15-19-7-8-20(28)12-22(19)27(16-32)9-10-33(26(27)35)24-14-29-13-18-5-3-4-6-21(18)24/h3-8,11-14H,9-10,15-16H2,1-2H3
InChIKeyTXQVEINHJFUCKF-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.26
Rot. Bonds2

About 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (PubChem CID 169423405) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
PubChem CID169423405
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESCc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1
InChIInChI=1S/C27H24ClN5O2/c1-17-11-23(31(2)30-17)25(34)32-15-19-7-8-20(28)12-22(19)27(16-32)9-10-33(26(27)35)24-14-29-13-18-5-3-4-6-21(18)24/h3-8,11-14H,9-10,15-16H2,1-2H3
InChIKeyTXQVEINHJFUCKF-UHFFFAOYSA-N
XLogP4.26
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The IUPAC name of 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (CID 169423405) is 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The canonical SMILES for 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1.
What is the InChIKey of 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The InChIKey is TXQVEINHJFUCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17-11-23(31(2)30-17)25(34)32-15-19-7-8-20(28)12-22(19)27(16-32)9-10-33(26(27)35)24-14-29-13-18-5-3-4-6-21(18)24/h3-8,11-14H,9-10,15-16H2,1-2H3.
What are the key properties of 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one has a molecular weight of 485.98 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,5-dimethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 169423405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).