1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone

C30H35N3O5S — CID 66925630

About 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 66925630) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 66925630
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone
• SMILES: COc1cc2c(cc1OCC1CCCO1)-c1c(-c3cccs3)cc(C(=O)N3CCCN(C(C)=O)CC3)n1CC2
• InChI: InChI=1S/C30H35N3O5S/c1-20(34)31-9-5-10-32(13-12-31)30(35)25-17-24(28-7-4-15-39-28)29-23-18-27(38-19-22-6-3-14-37-22)26(36-2)16-21(23)8-11-33(25)29/h4,7,15-18,22H,3,5-6,8-14,19H2,1-2H3
• InChIKey: AOPAPNFCDPOUCZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 66925630) is 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone is COc1cc2c(cc1OCC1CCCO1)-c1c(-c3cccs3)cc(C(=O)N3CCCN(C(C)=O)CC3)n1CC2.

What is the InChIKey of 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is AOPAPNFCDPOUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-20(34)31-9-5-10-32(13-12-31)30(35)25-17-24(28-7-4-15-39-28)29-23-18-27(38-19-22-6-3-14-37-22)26(36-2)16-21(23)8-11-33(25)29/h4,7,15-18,22H,3,5-6,8-14,19H2,1-2H3.

What are the key properties of 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 549.69 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-methoxy-9-(oxolan-2-ylmethoxy)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 66925630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).