1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C26H25N5O3S — CID 126544889

IUPAC1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cc[nH]c1)c1cnccc12
InChIInChI=1S/C26H25N5O3S/c1-35(33,34)30-12-8-26(9-13-30)21-7-11-28-16-23(21)31(25(26)32)17-22-24(19-6-10-27-14-19)20-5-3-2-4-18(20)15-29-22/h2-7,10-11,14-16,27H,8-9,12-13,17H2,1H3
InChIKeyHALIYYIKTVKMQW-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.46
Rot. Bonds4

About 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 126544889) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID126544889
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cc[nH]c1)c1cnccc12
InChIInChI=1S/C26H25N5O3S/c1-35(33,34)30-12-8-26(9-13-30)21-7-11-28-16-23(21)31(25(26)32)17-22-24(19-6-10-27-14-19)20-5-3-2-4-18(20)15-29-22/h2-7,10-11,14-16,27H,8-9,12-13,17H2,1H3
InChIKeyHALIYYIKTVKMQW-UHFFFAOYSA-N
XLogP3.46
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 126544889) is 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1cc[nH]c1)c1cnccc12.
What is the InChIKey of 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is HALIYYIKTVKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-35(33,34)30-12-8-26(9-13-30)21-7-11-28-16-23(21)31(25(26)32)17-22-24(19-6-10-27-14-19)20-5-3-2-4-18(20)15-29-22/h2-7,10-11,14-16,27H,8-9,12-13,17H2,1H3.
What are the key properties of 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 487.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1'-[[4-(1H-pyrrol-3-yl)isoquinolin-3-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 126544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).