N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C25H24N4O — CID 156777996

IUPACN,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CNCC5)cc23)cc1
InChIInChI=1S/C25H24N4O/c1-29(2)25(30)18-6-4-17(5-7-18)23-15-28-24-22(23)12-21(14-27-24)19-8-3-16-9-10-26-13-20(16)11-19/h3-8,11-12,14-15,26H,9-10,13H2,1-2H3,(H,27,28)
InChIKeyREEVBWPJNIFJCM-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.24
Rot. Bonds3

About N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 156777996) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID156777996
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CNCC5)cc23)cc1
InChIInChI=1S/C25H24N4O/c1-29(2)25(30)18-6-4-17(5-7-18)23-15-28-24-22(23)12-21(14-27-24)19-8-3-16-9-10-26-13-20(16)11-19/h3-8,11-12,14-15,26H,9-10,13H2,1-2H3,(H,27,28)
InChIKeyREEVBWPJNIFJCM-UHFFFAOYSA-N
XLogP4.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 156777996) is N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CNCC5)cc23)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is REEVBWPJNIFJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-29(2)25(30)18-6-4-17(5-7-18)23-15-28-24-22(23)12-21(14-27-24)19-8-3-16-9-10-26-13-20(16)11-19/h3-8,11-12,14-15,26H,9-10,13H2,1-2H3,(H,27,28).
What are the key properties of N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 156777996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).