1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone

C26H31N3O3S — CID 58147552

IUPAC1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3)n1CC2
InChIInChI=1S/C26H31N3O3S/c1-17(2)32-23-16-19-18(14-22(23)31-3)7-11-29-21(26(30)28-10-5-8-27-9-12-28)15-20(25(19)29)24-6-4-13-33-24/h4,6,13-17,27H,5,7-12H2,1-3H3
InChIKeyYHVQLDRGNVLBTB-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.67
Rot. Bonds5

About 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone

1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone (PubChem CID 58147552) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
PubChem CID58147552
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3)n1CC2
InChIInChI=1S/C26H31N3O3S/c1-17(2)32-23-16-19-18(14-22(23)31-3)7-11-29-21(26(30)28-10-5-8-27-9-12-28)15-20(25(19)29)24-6-4-13-33-24/h4,6,13-17,27H,5,7-12H2,1-3H3
InChIKeyYHVQLDRGNVLBTB-UHFFFAOYSA-N
XLogP4.67
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone (CID 58147552) is 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone is COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCNCC3)n1CC2.
What is the InChIKey of 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
The InChIKey is YHVQLDRGNVLBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-17(2)32-23-16-19-18(14-22(23)31-3)7-11-29-21(26(30)28-10-5-8-27-9-12-28)15-20(25(19)29)24-6-4-13-33-24/h4,6,13-17,27H,5,7-12H2,1-3H3.
What are the key properties of 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone?
1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone has a molecular weight of 465.62 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone is sourced from PubChem (CID 58147552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).