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

C27H24ClN5O2 — CID 169423408

IUPAC6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C27H24ClN5O2/c1-2-33-23(9-11-30-33)25(34)31-16-19-7-8-20(28)13-22(19)27(17-31)10-12-32(26(27)35)24-15-29-14-18-5-3-4-6-21(18)24/h3-9,11,13-15H,2,10,12,16-17H2,1H3
InChIKeyOHZDBHLVWFQERT-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.44
Rot. Bonds3

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

6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (PubChem CID 169423408) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
PubChem CID169423408
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C27H24ClN5O2/c1-2-33-23(9-11-30-33)25(34)31-16-19-7-8-20(28)13-22(19)27(17-31)10-12-32(26(27)35)24-15-29-14-18-5-3-4-6-21(18)24/h3-9,11,13-15H,2,10,12,16-17H2,1H3
InChIKeyOHZDBHLVWFQERT-UHFFFAOYSA-N
XLogP4.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.44
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-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The IUPAC name of 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (CID 169423408) is 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The canonical SMILES for 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1.
What is the InChIKey of 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The InChIKey is OHZDBHLVWFQERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-2-33-23(9-11-30-33)25(34)31-16-19-7-8-20(28)13-22(19)27(17-31)10-12-32(26(27)35)24-15-29-14-18-5-3-4-6-21(18)24/h3-9,11,13-15H,2,10,12,16-17H2,1H3.
What are the key properties of 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
6-chloro-2-(2-ethylpyrazole-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 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-ethylpyrazole-3-carbonyl)-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 169423408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).