N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide

C24H30N4O3S — CID 153396332

IUPACN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C24H30N4O3S/c1-3-4-12-32(30,31)26-17-6-7-21(28-15-24(16-28)9-5-10-24)19(13-17)20-14-27(2)23(29)22-18(20)8-11-25-22/h6-8,11,13-14,25-26H,3-5,9-10,12,15-16H2,1-2H3
InChIKeyRRYHCJXDPFKTHK-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.07
Rot. Bonds7

About N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide

N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide (PubChem CID 153396332) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide
PubChem CID153396332
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C24H30N4O3S/c1-3-4-12-32(30,31)26-17-6-7-21(28-15-24(16-28)9-5-10-24)19(13-17)20-14-27(2)23(29)22-18(20)8-11-25-22/h6-8,11,13-14,25-26H,3-5,9-10,12,15-16H2,1-2H3
InChIKeyRRYHCJXDPFKTHK-UHFFFAOYSA-N
XLogP4.07
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide (CID 153396332) is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The InChIKey is RRYHCJXDPFKTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-3-4-12-32(30,31)26-17-6-7-21(28-15-24(16-28)9-5-10-24)19(13-17)20-14-27(2)23(29)22-18(20)8-11-25-22/h6-8,11,13-14,25-26H,3-5,9-10,12,15-16H2,1-2H3.
What are the key properties of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 153396332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).