N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C31H35N5O — CID 156778026

IUPACN,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC(N2CCc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)ccc3C2)CC1
InChIInChI=1S/C31H35N5O/c1-34(2)31(37)22-6-4-21(5-7-22)29-19-33-30-28(29)17-26(18-32-30)23-8-9-25-20-36(15-10-24(25)16-23)27-11-13-35(3)14-12-27/h4-9,16-19,27H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyACKGQHCNXPBXNN-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.05
Rot. Bonds4

About N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 156778026) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID156778026
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC NameN,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC(N2CCc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)ccc3C2)CC1
InChIInChI=1S/C31H35N5O/c1-34(2)31(37)22-6-4-21(5-7-22)29-19-33-30-28(29)17-26(18-32-30)23-8-9-25-20-36(15-10-24(25)16-23)27-11-13-35(3)14-12-27/h4-9,16-19,27H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyACKGQHCNXPBXNN-UHFFFAOYSA-N
XLogP5.05
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
N,N-dimethyl-6-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 164577833
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579
N,N-dimethyl-4-[5-[2-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778038
N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 147342512
4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274645
4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176521
4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 146274720
4-[5-(7-methoxy-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176501

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 156778026) is N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCC(N2CCc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)ccc3C2)CC1.
What is the InChIKey of N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is ACKGQHCNXPBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-34(2)31(37)22-6-4-21(5-7-22)29-19-33-30-28(29)17-26(18-32-30)23-8-9-25-20-36(15-10-24(25)16-23)27-11-13-35(3)14-12-27/h4-9,16-19,27H,10-15,20H2,1-3H3,(H,32,33).
What are the key properties of N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 493.66 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 156778026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).