(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C31H37BrFN5O4 — CID 174219989

IUPAC(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCC(=O)N1CCC[C@@H]1c1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(Br)c(C)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C31H37BrFN5O4/c1-15-11-19-27(26(33)25(15)32)34-30(42-16(2)21-7-5-9-35(21)4)20-13-23(22-8-6-10-36(22)17(3)39)38(29(19)20)28-18-12-24(28)37(14-18)31(40)41/h11,13,16,18,21-22,24,28H,5-10,12,14H2,1-4H3,(H,40,41)/t16-,18+,21-,22+,24+,28-/m0/s1
InChIKeyHWCYOHBTFFNXQO-DHEGZVCESA-N
MW642.57 g/mol
LogP5.87
Rot. Bonds5

About (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174219989) has the molecular formula C31H37BrFN5O4 and a molecular weight of 642.57 g/mol. Its IUPAC name is (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174219989
Molecular FormulaC31H37BrFN5O4
Molecular Weight642.57 g/mol
Exact Mass641.20
IUPAC Name(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCC(=O)N1CCC[C@@H]1c1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(Br)c(C)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C31H37BrFN5O4/c1-15-11-19-27(26(33)25(15)32)34-30(42-16(2)21-7-5-9-35(21)4)20-13-23(22-8-6-10-36(22)17(3)39)38(29(19)20)28-18-12-24(28)37(14-18)31(40)41/h11,13,16,18,21-22,24,28H,5-10,12,14H2,1-4H3,(H,40,41)/t16-,18+,21-,22+,24+,28-/m0/s1
InChIKeyHWCYOHBTFFNXQO-DHEGZVCESA-N
XLogP5.87
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174219989) is (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CC(=O)N1CCC[C@@H]1c1cc2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(Br)c(C)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.
What is the InChIKey of (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is HWCYOHBTFFNXQO-DHEGZVCESA-N. The full InChI is InChI=1S/C31H37BrFN5O4/c1-15-11-19-27(26(33)25(15)32)34-30(42-16(2)21-7-5-9-35(21)4)20-13-23(22-8-6-10-36(22)17(3)39)38(29(19)20)28-18-12-24(28)37(14-18)31(40)41/h11,13,16,18,21-22,24,28H,5-10,12,14H2,1-4H3,(H,40,41)/t16-,18+,21-,22+,24+,28-/m0/s1.
What are the key properties of (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 642.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[2-[(2R)-1-acetylpyrrolidin-2-yl]-7-bromo-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174219989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).