3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

C25H25FN4O5S — CID 134442418

IUPAC3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3c[nH]c(=O)cc3CCC12
InChIInChI=1S/C25H25FN4O5S/c26-17-3-5-18(6-4-17)36(34,35)25-10-13-30(21(25)8-2-16-14-22(31)28-15-19(16)25)24(33)20-7-9-23(32)29(20)12-1-11-27/h3-6,14-15,20-21H,1-2,7-10,12-13H2,(H,28,31)/t20-,21?,25?/m0/s1
InChIKeyCRQYVBNEYUUKGV-LQAIBEDLSA-N
MW512.56 g/mol
LogP1.63
Rot. Bonds5

About 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 134442418) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
PubChem CID134442418
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3c[nH]c(=O)cc3CCC12
InChIInChI=1S/C25H25FN4O5S/c26-17-3-5-18(6-4-17)36(34,35)25-10-13-30(21(25)8-2-16-14-22(31)28-15-19(16)25)24(33)20-7-9-23(32)29(20)12-1-11-27/h3-6,14-15,20-21H,1-2,7-10,12-13H2,(H,28,31)/t20-,21?,25?/m0/s1
InChIKeyCRQYVBNEYUUKGV-LQAIBEDLSA-N
XLogP1.63
TPSA131.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile with MolForge

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Related Compounds

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
(2S)-1-[2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 122678884
4-[(3aR,9bR)-8-cyano-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 154585564
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
CID 122678879
3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
CID 122676767
2-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]phenyl]acetonitrile
CID 122678926
tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669053
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 122678562
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223
trans-(3R,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122669236

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (CID 134442418) is 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[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)c3c[nH]c(=O)cc3CCC12.
What is the InChIKey of 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?
The InChIKey is CRQYVBNEYUUKGV-LQAIBEDLSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c26-17-3-5-18(6-4-17)36(34,35)25-10-13-30(21(25)8-2-16-14-22(31)28-15-19(16)25)24(33)20-7-9-23(32)29(20)12-1-11-27/h3-6,14-15,20-21H,1-2,7-10,12-13H2,(H,28,31)/t20-,21?,25?/m0/s1.
What are the key properties of 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?
3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 512.56 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[9a-(4-fluorophenyl)sulfonyl-3-oxo-2,5,6,6a,8,9-hexahydropyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 134442418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).