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

C29H33N3O4S — CID 66925795

IUPACcyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone
SMILESCOc1cc2c(cc1OC)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3C(=O)C3CCC3)n1CC2
InChIInChI=1S/C29H33N3O4S/c1-35-24-14-19-9-12-31-22(15-21(26-8-4-13-37-26)27(31)20(19)16-25(24)36-2)29(34)32-11-5-10-30-17-23(32)28(33)18-6-3-7-18/h4,8,13-16,18,23,30H,3,5-7,9-12,17H2,1-2H3
InChIKeyMLIOAPOFVXSNGJ-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.63
Rot. Bonds6

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

cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone (PubChem CID 66925795) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone
PubChem CID66925795
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Namecyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone
SMILESCOc1cc2c(cc1OC)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3C(=O)C3CCC3)n1CC2
InChIInChI=1S/C29H33N3O4S/c1-35-24-14-19-9-12-31-22(15-21(26-8-4-13-37-26)27(31)20(19)16-25(24)36-2)29(34)32-11-5-10-30-17-23(32)28(33)18-6-3-7-18/h4,8,13-16,18,23,30H,3,5-7,9-12,17H2,1-2H3
InChIKeyMLIOAPOFVXSNGJ-UHFFFAOYSA-N
XLogP4.63
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone?
The IUPAC name of cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone (CID 66925795) is cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone?
The canonical SMILES for cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone is COc1cc2c(cc1OC)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3C(=O)C3CCC3)n1CC2.
What is the InChIKey of cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone?
The InChIKey is MLIOAPOFVXSNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-35-24-14-19-9-12-31-22(15-21(26-8-4-13-37-26)27(31)20(19)16-25(24)36-2)29(34)32-11-5-10-30-17-23(32)28(33)18-6-3-7-18/h4,8,13-16,18,23,30H,3,5-7,9-12,17H2,1-2H3.
What are the key properties of cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone?
cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone has a molecular weight of 519.67 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[1-(8,9-dimethoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepan-2-yl]methanone is sourced from PubChem (CID 66925795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).