5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H24BrN3O — CID 163354891

IUPAC5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESBrc1ccc(N2CC3CN(CCc4ccc5c(c4)CCO5)CC3C2)nc1
InChIInChI=1S/C21H24BrN3O/c22-19-2-4-21(23-10-19)25-13-17-11-24(12-18(17)14-25)7-5-15-1-3-20-16(9-15)6-8-26-20/h1-4,9-10,17-18H,5-8,11-14H2
InChIKeyNVZRPRCBMDONIP-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.39
Rot. Bonds4

About 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163354891) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163354891
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESBrc1ccc(N2CC3CN(CCc4ccc5c(c4)CCO5)CC3C2)nc1
InChIInChI=1S/C21H24BrN3O/c22-19-2-4-21(23-10-19)25-13-17-11-24(12-18(17)14-25)7-5-15-1-3-20-16(9-15)6-8-26-20/h1-4,9-10,17-18H,5-8,11-14H2
InChIKeyNVZRPRCBMDONIP-UHFFFAOYSA-N
XLogP3.39
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172903358
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
CID 55681889
5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 163352643
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901064
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
4-(1-bromoethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 106838375
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]ethanol
CID 115665607
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]methyl]methanamine
CID 94531051

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163354891) is 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Brc1ccc(N2CC3CN(CCc4ccc5c(c4)CCO5)CC3C2)nc1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NVZRPRCBMDONIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c22-19-2-4-21(23-10-19)25-13-17-11-24(12-18(17)14-25)7-5-15-1-3-20-16(9-15)6-8-26-20/h1-4,9-10,17-18H,5-8,11-14H2.
What are the key properties of 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 414.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163354891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).