4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C31H34N4O2 — CID 170176504

IUPAC4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOCCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3)C1
InChIInChI=1S/C31H34N4O2/c1-34(2)31(36)21-9-7-20(8-10-21)28-17-33-30-27(28)15-25(16-32-30)24-13-22-5-4-6-23-18-35(11-12-37-3)19-26(14-24)29(22)23/h7-10,13-17,23H,4-6,11-12,18-19H2,1-3H3,(H,32,33)
InChIKeyUURIQYHFOLCXCE-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.48
Rot. Bonds6

About 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 170176504) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID170176504
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOCCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3)C1
InChIInChI=1S/C31H34N4O2/c1-34(2)31(36)21-9-7-20(8-10-21)28-17-33-30-27(28)15-25(16-32-30)24-13-22-5-4-6-23-18-35(11-12-37-3)19-26(14-24)29(22)23/h7-10,13-17,23H,4-6,11-12,18-19H2,1-3H3,(H,32,33)
InChIKeyUURIQYHFOLCXCE-UHFFFAOYSA-N
XLogP5.48
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 170176552
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
4-[5-(6-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 170176531
N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide
CID 170176677
[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 170176545
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-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
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
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-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 170176504) is 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is COCCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3)C1.
What is the InChIKey of 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is UURIQYHFOLCXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-34(2)31(36)21-9-7-20(8-10-21)28-17-33-30-27(28)15-25(16-32-30)24-13-22-5-4-6-23-18-35(11-12-37-3)19-26(14-24)29(22)23/h7-10,13-17,23H,4-6,11-12,18-19H2,1-3H3,(H,32,33).
What are the key properties of 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 494.64 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 170176504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).