3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

C32H31FN4O5S — CID 142327866

About 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 142327866) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
• PubChem CID: 142327866
• Molecular Formula: C32H31FN4O5S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
• SMILES: N#CCCN1C(=O)CC[C@@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3cnc(OCc4ccccc4)cc3CCC12
• InChI: InChI=1S/C32H31FN4O5S/c33-24-8-10-25(11-9-24)43(40,41)32-15-18-37(31(39)27-12-14-30(38)36(27)17-4-16-34)28(32)13-7-23-19-29(35-20-26(23)32)42-21-22-5-2-1-3-6-22/h1-3,5-6,8-11,19-20,27-28H,4,7,12-15,17-18,21H2/t27-,28?,32?/m1/s1
• InChIKey: BQHOQSMHVZZDBI-NGFHQYDQSA-N
• XLogP: 3.92
• TPSA: 120.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The IUPAC name of 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (CID 142327866) is 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The canonical SMILES for 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile is N#CCCN1C(=O)CC[C@@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3cnc(OCc4ccccc4)cc3CCC12.

What is the InChIKey of 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The InChIKey is BQHOQSMHVZZDBI-NGFHQYDQSA-N. The full InChI is InChI=1S/C32H31FN4O5S/c33-24-8-10-25(11-9-24)43(40,41)32-15-18-37(31(39)27-12-14-30(38)36(27)17-4-16-34)28(32)13-7-23-19-29(35-20-26(23)32)42-21-22-5-2-1-3-6-22/h1-3,5-6,8-11,19-20,27-28H,4,7,12-15,17-18,21H2/t27-,28?,32?/m1/s1.

What are the key properties of 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 602.69 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[9a-(4-fluorophenyl)sulfonyl-3-phenylmethoxy-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 142327866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).