N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

C28H33N3O3S — CID 66925641

About N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 66925641) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
• PubChem CID: 66925641
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)NC3CC4CNCC4C3)n1CC2
• InChI: InChI=1S/C28H33N3O3S/c1-16(2)34-25-13-21-17(11-24(25)33-3)6-7-31-23(12-22(27(21)31)26-5-4-8-35-26)28(32)30-20-9-18-14-29-15-19(18)10-20/h4-5,8,11-13,16,18-20,29H,6-7,9-10,14-15H2,1-3H3,(H,30,32)
• InChIKey: JCVOWPGXUFXWHX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 66925641) is N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)NC3CC4CNCC4C3)n1CC2.

What is the InChIKey of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?

The InChIKey is JCVOWPGXUFXWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-16(2)34-25-13-21-17(11-24(25)33-3)6-7-31-23(12-22(27(21)31)26-5-4-8-35-26)28(32)30-20-9-18-14-29-15-19(18)10-20/h4-5,8,11-13,16,18-20,29H,6-7,9-10,14-15H2,1-3H3,(H,30,32).

What are the key properties of N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?

N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 66925641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).