[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

C25H30BrN3O4 — CID 58147715

IUPAC[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCOc1cc2c(cc1OC)-c1c(Br)cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)n1CC2
InChIInChI=1S/C25H30BrN3O4/c1-32-21-13-17-7-10-29-20(15-19(26)23(29)18(17)14-22(21)33-2)25(31)28-9-4-8-27(11-12-28)24(30)16-5-3-6-16/h13-16H,3-12H2,1-2H3
InChIKeyUWLJDJSIHGNWLU-UHFFFAOYSA-N
MW516.44 g/mol
LogP3.97
Rot. Bonds4

About [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 58147715) has the molecular formula C25H30BrN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID58147715
Molecular FormulaC25H30BrN3O4
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC Name[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCOc1cc2c(cc1OC)-c1c(Br)cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)n1CC2
InChIInChI=1S/C25H30BrN3O4/c1-32-21-13-17-7-10-29-20(15-19(26)23(29)18(17)14-22(21)33-2)25(31)28-9-4-8-27(11-12-28)24(30)16-5-3-6-16/h13-16H,3-12H2,1-2H3
InChIKeyUWLJDJSIHGNWLU-UHFFFAOYSA-N
XLogP3.97
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 58147715) is [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is COc1cc2c(cc1OC)-c1c(Br)cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)n1CC2.
What is the InChIKey of [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is UWLJDJSIHGNWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4/c1-32-21-13-17-7-10-29-20(15-19(26)23(29)18(17)14-22(21)33-2)25(31)28-9-4-8-27(11-12-28)24(30)16-5-3-6-16/h13-16H,3-12H2,1-2H3.
What are the key properties of [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 516.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromo-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 58147715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).