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

C30H32N4O2 — CID 170176501

IUPAC4-[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
SMILESCOC1CCC2CN(C)Cc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)cc1c32
InChIInChI=1S/C30H32N4O2/c1-33(2)30(35)19-7-5-18(6-8-19)26-15-32-29-24(26)13-22(14-31-29)21-11-23-17-34(3)16-20-9-10-27(36-4)25(12-21)28(20)23/h5-8,11-15,20,27H,9-10,16-17H2,1-4H3,(H,31,32)
InChIKeyRTEJEQRFSMLYFM-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.61
Rot. Bonds4

About 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

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 (PubChem CID 170176501) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170176501
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name4-[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
SMILESCOC1CCC2CN(C)Cc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)cc1c32
InChIInChI=1S/C30H32N4O2/c1-33(2)30(35)19-7-5-18(6-8-19)26-15-32-29-24(26)13-22(14-31-29)21-11-23-17-34(3)16-20-9-10-27(36-4)25(12-21)28(20)23/h5-8,11-15,20,27H,9-10,16-17H2,1-4H3,(H,31,32)
InChIKeyRTEJEQRFSMLYFM-UHFFFAOYSA-N
XLogP5.61
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
[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-(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
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
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
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
4-[5-(3,10-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC2CN(C)Cc3cc(-c4cnc5[nH]cc(-c6ccc(C(=O)N(C)C)cc6)c5c4)cc1c32.
What is the InChIKey of 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?
The InChIKey is RTEJEQRFSMLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-33(2)30(35)19-7-5-18(6-8-19)26-15-32-29-24(26)13-22(14-31-29)21-11-23-17-34(3)16-20-9-10-27(36-4)25(12-21)28(20)23/h5-8,11-15,20,27H,9-10,16-17H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170176501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).