(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C25H24BrFN4O5 — CID 166791197

IUPAC(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCOC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C25H24BrFN4O5/c1-35-18(32)6-5-14-10-16-23(31(14)22-13-9-17(22)30(11-13)25(33)34)15-8-12(4-3-7-28)19(26)20(27)21(15)29-24(16)36-2/h8,10,13,17,22H,3-6,9,11H2,1-2H3,(H,33,34)/t13-,17-,22+/m1/s1
InChIKeyOMHPPPBRVPCTNI-OLPMXTGOSA-N
MW559.39 g/mol
LogP4.58
Rot. Bonds7

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

(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 166791197) has the molecular formula C25H24BrFN4O5 and a molecular weight of 559.39 g/mol. Its IUPAC name is (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID166791197
Molecular FormulaC25H24BrFN4O5
Molecular Weight559.39 g/mol
Exact Mass558.09
IUPAC Name(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCOC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C25H24BrFN4O5/c1-35-18(32)6-5-14-10-16-23(31(14)22-13-9-17(22)30(11-13)25(33)34)15-8-12(4-3-7-28)19(26)20(27)21(15)29-24(16)36-2/h8,10,13,17,22H,3-6,9,11H2,1-2H3,(H,33,34)/t13-,17-,22+/m1/s1
InChIKeyOMHPPPBRVPCTNI-OLPMXTGOSA-N
XLogP4.58
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 166791197) is (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is COC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.
What is the InChIKey of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is OMHPPPBRVPCTNI-OLPMXTGOSA-N. The full InChI is InChI=1S/C25H24BrFN4O5/c1-35-18(32)6-5-14-10-16-23(31(14)22-13-9-17(22)30(11-13)25(33)34)15-8-12(4-3-7-28)19(26)20(27)21(15)29-24(16)36-2/h8,10,13,17,22H,3-6,9,11H2,1-2H3,(H,33,34)/t13-,17-,22+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 559.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 166791197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).