N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide

C25H23N5O — CID 171606733

IUPACN,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide
SMILESCN(C)C(=O)C#Cc1c[nH]c2ncc(-c3cc(C4CCCN4)c4cnccc4c3)cc12
InChIInChI=1S/C25H23N5O/c1-30(2)24(31)6-5-17-13-28-25-20(17)12-19(14-29-25)18-10-16-7-9-26-15-22(16)21(11-18)23-4-3-8-27-23/h7,9-15,23,27H,3-4,8H2,1-2H3,(H,28,29)
InChIKeySIBAUPDYROYBOZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.64
Rot. Bonds2

About N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide

N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide (PubChem CID 171606733) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide
PubChem CID171606733
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide
SMILESCN(C)C(=O)C#Cc1c[nH]c2ncc(-c3cc(C4CCCN4)c4cnccc4c3)cc12
InChIInChI=1S/C25H23N5O/c1-30(2)24(31)6-5-17-13-28-25-20(17)12-19(14-29-25)18-10-16-7-9-26-15-22(16)21(11-18)23-4-3-8-27-23/h7,9-15,23,27H,3-4,8H2,1-2H3,(H,28,29)
InChIKeySIBAUPDYROYBOZ-UHFFFAOYSA-N
XLogP3.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide?
The IUPAC name of N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide (CID 171606733) is N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide.
What is the SMILES notation for N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide?
The canonical SMILES for N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide is CN(C)C(=O)C#Cc1c[nH]c2ncc(-c3cc(C4CCCN4)c4cnccc4c3)cc12.
What is the InChIKey of N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide?
The InChIKey is SIBAUPDYROYBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-30(2)24(31)6-5-17-13-28-25-20(17)12-19(14-29-25)18-10-16-7-9-26-15-22(16)21(11-18)23-4-3-8-27-23/h7,9-15,23,27H,3-4,8H2,1-2H3,(H,28,29).
What are the key properties of N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide?
N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide has a molecular weight of 409.49 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[5-(8-pyrrolidin-2-ylisoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynamide is sourced from PubChem (CID 171606733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).