(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone

C24H25BrN4O3 — CID 170972035

IUPAC(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccccn1)CC2
InChIInChI=1S/C24H25BrN4O3/c1-24(2)14-32-11-10-28(24)23(30)21-16-8-7-15-12-19(31-3)18(25)13-17(15)22(16)29(27-21)20-6-4-5-9-26-20/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3
InChIKeyAIIJJBLVWDOPEY-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.05
Rot. Bonds3

About (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone

(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 170972035) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID170972035
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccccn1)CC2
InChIInChI=1S/C24H25BrN4O3/c1-24(2)14-32-11-10-28(24)23(30)21-16-8-7-15-12-19(31-3)18(25)13-17(15)22(16)29(27-21)20-6-4-5-9-26-20/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3
InChIKeyAIIJJBLVWDOPEY-UHFFFAOYSA-N
XLogP4.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 170971859
5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972044
[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 170972166
8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 170971837
[1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 138623793
8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976
ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 170971970
5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170971986
[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 170972145
(2-bromo-3-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103752604
5-[1-(3,5-dichlorophenyl)-3-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170971929
5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972012

Frequently Asked Questions

What is the IUPAC name of (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 170972035) is (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone is COc1cc2c(cc1Br)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccccn1)CC2.
What is the InChIKey of (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is AIIJJBLVWDOPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-24(2)14-32-11-10-28(24)23(30)21-16-8-7-15-12-19(31-3)18(25)13-17(15)22(16)29(27-21)20-6-4-5-9-26-20/h4-6,9,12-13H,7-8,10-11,14H2,1-3H3.
What are the key properties of (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone?
(8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 497.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-7-methoxy-1-pyridin-2-yl-4,5-dihydrobenzo[g]indazol-3-yl)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 170972035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).