N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

C27H25N5O3S — CID 155513942

IUPACN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C27H25N5O3S/c33-26(29-14-15-32-36(34,35)25-3-1-2-22-17-28-12-11-24(22)25)9-6-19-4-7-20(8-5-19)23-16-21-10-13-30-27(21)31-18-23/h1-5,7-8,10-13,16-18,32H,6,9,14-15H2,(H,29,33)(H,30,31)
InChIKeyRUMUZHMWTQIHMP-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.81
Rot. Bonds9

About N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (PubChem CID 155513942) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
PubChem CID155513942
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C27H25N5O3S/c33-26(29-14-15-32-36(34,35)25-3-1-2-22-17-28-12-11-24(22)25)9-6-19-4-7-20(8-5-19)23-16-21-10-13-30-27(21)31-18-23/h1-5,7-8,10-13,16-18,32H,6,9,14-15H2,(H,29,33)(H,30,31)
InChIKeyRUMUZHMWTQIHMP-UHFFFAOYSA-N
XLogP3.81
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The IUPAC name of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide (CID 155513942) is N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
The InChIKey is RUMUZHMWTQIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-26(29-14-15-32-36(34,35)25-3-1-2-22-17-28-12-11-24(22)25)9-6-19-4-7-20(8-5-19)23-16-21-10-13-30-27(21)31-18-23/h1-5,7-8,10-13,16-18,32H,6,9,14-15H2,(H,29,33)(H,30,31).
What are the key properties of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide?
N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide has a molecular weight of 499.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide is sourced from PubChem (CID 155513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).